2317684 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 16 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 6 7 7 8 8 8 8 9 10 10 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 26 26 26 27 27 27 29 29 29 30 30 30 31 31 32 33 33 34 34 35 35 36 25 31 14 15 7 12 13 22 26 27 25 32 28 9 11 9 10 37 38 16 11 39 40 17 14 41 42 15 43 44 45 46 47 48 18 49 19 50 20 21 25 28 23 51 24 52 23 24 53 54 29 55 56 30 57 58 59 60 61 62 63 64 32 33 34 35 65 36 66 36 67 68 1 1 1 1 1 1 1 1 1 1 2 1 3 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 9 7 8 16 49 18 2 1 17 11 50 19 28 25 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 4.6783 7.4226 8.0406 13.7639 4.6783 7.2619 8.3497 9.3007 9.3007 8.3497 7.7619 8.7098 7.0625 8.4008 6.7535 10.1097 6.7619 11.0233 6.2619 11.8323 11.1278 12.8504 12.7458 12.0414 5.2619 14.5729 13.8684 6.7619 15.4865 14.782 3.732 3.732 2.866 2.866 2 2 9.9173 9.4296 8.6018 7.8127 9.2572 9.0915 7.0409 6.4485 8.4224 9.0147 6.2061 6.3718 10.0449 6.4519 11.7675 10.6262 13.2474 12.1062 14.1269 14.9196 13.7185 13.25 15.7387 16.0529 15.2343 15.0342 15.3484 14.5298 2.866 2.866 1.4631 1.4631 2.2028 -3.1301 -1.228 1.0712 0.5933 3.1301 -0.277 1.0321 0.0321 1.3411 0.5321 -1.9712 -1.4359 -2.9222 -2.387 -0.5557 0.5321 -0.149 1.3981 -0.7368 0.8455 0.6645 -0.33 1.2523 1.3981 0.4834 2.0657 2.2641 0.8902 2.4725 1.8981 0.8981 2.3981 0.3981 1.8981 0.8981 0.9672 1.6385 1.9075 1.6511 -2.2622 -1.4826 -0.8163 -1.3496 -3.5418 -3.0085 -2.0959 -2.8756 -1.1723 -0.0049 -1.3534 1.21 -0.6945 1.8689 0.0527 -0.0306 2.6673 2.0225 0.3238 1.1423 1.4566 1.9061 2.7246 3.0389 3.0181 -0.2219 2.2081 0.5881 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 18 18 20 21 22 22 31 31 32 33 34 35 25 31 25 32 20 21 23 24 23 24 32 33 34 35 36 36 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 899 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BA0004000000000000000000000000001620000003C608000000000005801F400001E04000000000C08E1DE0632C1B3081408B40724624400A3F0A0610A3848983C3864980AA0A2E09191872008608000F8C8071080000E08000000000001001000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-2-(1,3-benzothiazol-2-yl)-3-[(3E)-3-[[4-(diethylamino)phenyl]methylene]-2-morpholino-cyclopenten-1-yl]prop-2-enenitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-2-(1,3-benzothiazol-2-yl)-3-[(3E)-3-[[4-(diethylamino)phenyl]methylidene]-2-(4-morpholinyl)-1-cyclopentenyl]-2-propenenitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>E</I>)-2-(1,3-benzothiazol-2-yl)-3-[(3<I>E</I>)-3-[[4-(diethylamino)phenyl]methylidene]-2-morpholin-4-ylcyclopenten-1-yl]prop-2-enenitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-2-(1,3-benzothiazol-2-yl)-3-[(3E)-3-[[4-(diethylamino)phenyl]methylidene]-2-morpholin-4-ylcyclopenten-1-yl]prop-2-enenitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-2-(1,3-benzothiazol-2-yl)-3-[(3E)-3-[[4-(diethylamino)phenyl]methylidene]-2-morpholin-4-yl-cyclopenten-1-yl]prop-2-enenitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-2-(1,3-benzothiazol-2-yl)-3-[(3E)-3-[4-(diethylamino)benzylidene]-2-morpholino-cyclopenten-1-yl]acrylonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C30H32N4OS/c1-3-33(4-2)26-13-9-22(10-14-26)19-23-11-12-24(29(23)34-15-17-35-18-16-34)20-25(21-31)30-32-27-7-5-6-8-28(27)36-30/h5-10,13-14,19-20H,3-4,11-12,15-18H2,1-2H3/b23-19+,25-20+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZTJOUKDDAYRXCL-DJCYKTPPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 496.22968283 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C30H32N4OS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 496.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN(CC)C1=CC=C(C=C1)C=C2CCC(=C2N3CCOCC3)C=C(C#N)C4=NC5=CC=CC=C5S4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN(CC)C1=CC=C(C=C1)/C=C/2\CCC(=C2N3CCOCC3)/C=C(\C#N)/C4=NC5=CC=CC=C5S4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 80.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 496.22968283 36 0 0 0 2 2 0 0 1 -1