2947791 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 16 8 7 7 7 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 2 2 3 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 15 16 16 17 17 19 19 20 21 21 22 22 23 23 24 18 19 8 9 6 7 10 18 20 25 8 26 27 9 28 29 30 31 32 33 11 12 14 34 15 35 14 15 16 36 37 17 38 18 25 20 21 22 23 39 24 40 24 41 42 1 1 1 1 1 1 1 2 1 3 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 16 13 38 17 18 25 3 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 4.6783 12.7619 10.7619 4.6783 7.2619 11.2619 11.2619 12.2619 12.2619 9.7619 9.2619 9.2619 7.7619 8.2619 8.2619 6.7619 6.2619 5.2619 3.732 3.732 2.866 2.866 2 2 6.7619 11.3695 10.6793 10.6793 11.3695 12.8445 12.1542 12.1542 12.8445 9.5719 9.5719 7.9519 7.9519 6.4519 2.866 2.866 1.4631 1.4631 0.8047 -0.866 -0.866 -0.8047 1.732 0 -1.732 0 -1.732 -0.866 -1.732 0 -0.866 -1.732 -0 -0.866 0 0 0.5 -0.5 1 -1 0.5 -0.5 0.866 0.6106 0.2121 -1.9441 -2.3426 0.2121 0.6106 -2.3426 -1.9441 -2.269 0.5369 -2.269 0.5369 -1.403 1.62 -1.62 0.81 -0.81 8 8 8 8 8 8 8 8 8 8 1 8 8 8 8 8 8 1 1 4 4 10 10 11 12 13 13 16 19 19 20 21 22 23 18 19 18 20 11 12 14 15 14 15 17 20 21 22 23 24 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 528 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B20004000000000000000000000000001600000003C608000000000005801F400001E04000000000C08E1DE0630C1B3081408B40724624400A3F0A0610A3848983C3864980AA0A2E09191872008608000F8C8071080000E08000000000001001000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(1,3-benzothiazol-2-yl)-3-(4-morpholinophenyl)prop-2-enenitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(1,3-benzothiazol-2-yl)-3-[4-(4-morpholinyl)phenyl]-2-propenenitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(1,3-benzothiazol-2-yl)-3-(4-morpholin-4-ylphenyl)prop-2-enenitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(1,3-benzothiazol-2-yl)-3-(4-morpholin-4-ylphenyl)prop-2-enenitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(1,3-benzothiazol-2-yl)-3-(4-morpholin-4-ylphenyl)prop-2-enenitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(1,3-benzothiazol-2-yl)-3-(4-morpholinophenyl)acrylonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H17N3OS/c21-14-16(20-22-18-3-1-2-4-19(18)25-20)13-15-5-7-17(8-6-15)23-9-11-24-12-10-23/h1-8,13H,9-12H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NMOHFZAGATWFCV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 347.10923335 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H17N3OS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 347.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1COCCN1C2=CC=C(C=C2)C=C(C#N)C3=NC4=CC=CC=C4S3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1COCCN1C2=CC=C(C=C2)C=C(C#N)C3=NC4=CC=CC=C4S3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 77.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 347.10923335 25 0 0 0 1 0 1 0 1 -1