25333527 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 17 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 2 2 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 16 17 17 18 18 20 20 21 22 22 23 23 24 25 24 19 21 9 10 7 8 11 19 20 26 9 27 28 10 29 30 31 32 33 34 12 13 15 35 16 36 15 16 17 37 38 18 39 19 26 21 22 23 24 40 25 41 25 42 1 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 2 1 1 2 1 2 1 1 1 17 14 39 18 26 19 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 2 5.5443 13.6279 11.6279 5.5443 8.1279 12.1279 12.1279 13.1279 13.1279 10.6279 10.1279 10.1279 8.6279 9.1279 9.1279 7.6279 7.1279 6.1279 4.5981 4.5981 3.732 3.732 2.866 2.866 7.6279 11.5453 12.2356 12.2356 11.5453 13.0202 13.7105 13.7105 13.0202 10.4379 10.4379 8.8179 8.8179 7.3179 3.732 3.732 2.3291 1 -0.8047 -0.866 -0.866 0.8047 1.732 -1.732 -0 -1.732 -0 -0.866 0 -1.732 -0.866 0 -1.732 -0.866 0 0 0.5 -0.5 1 -1 0.5 -0.5 0.866 -1.9441 -2.3426 0.6106 0.2121 -2.3426 -1.9441 0.2121 0.6106 0.5369 -2.269 0.5369 -2.269 -1.403 1.62 -1.62 -0.81 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 5 5 11 11 12 13 14 14 20 20 21 22 23 24 19 21 19 20 12 13 15 16 15 16 21 22 23 24 25 25 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 563 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B20004400000000000000000000000001600000003C608000000000005801F400001E06000000000C0AE1DE2630C1B3081408B40724624400A3F0A0610F3848983C3866980AA0A2E19391872008608000F8C8071080000E08020000020001001004000004000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-2-(5-chloro-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 2021.05.07 (E)-2-(5-chloro-1,3-benzothiazol-2-yl)-3-[4-(4-morpholinyl)phenyl]-2-propenenitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (<I>E</I>)-2-(5-chloro-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 2021.05.07 (E)-2-(5-chloro-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 2021.05.07 (E)-2-(5-chloranyl-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 2021.05.07 (E)-2-(5-chloro-1,3-benzothiazol-2-yl)-3-(4-morpholinophenyl)acrylonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H16ClN3OS/c21-16-3-6-19-18(12-16)23-20(26-19)15(13-22)11-14-1-4-17(5-2-14)24-7-9-25-10-8-24/h1-6,11-12H,7-10H2/b15-11+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KDCBNNPJOXAGPS-RVDMUPIBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 381.0702610 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H16ClN3OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 381.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1COCCN1C2=CC=C(C=C2)C=C(C#N)C3=NC4=C(S3)C=CC(=C4)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1COCCN1C2=CC=C(C=C2)/C=C(\C#N)/C3=NC4=C(S3)C=CC(=C4)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 77.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 381.0702610 26 0 0 0 1 1 0 0 1 -1