4577046 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 8 7 7 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 2 3 4 4 4 5 5 5 6 6 7 8 8 8 9 10 10 10 11 12 12 13 15 15 15 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 7 11 14 16 6 14 28 15 16 33 7 9 12 9 13 16 27 11 14 18 19 13 29 30 17 31 32 22 23 20 34 21 35 21 36 37 24 38 25 39 26 40 26 41 42 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 2 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 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 9.9533 10.8872 5.8971 9.4533 5.3802 8.8298 9.0523 7.0703 7.8393 11.0768 10.8543 8.2998 7.3021 10.4533 4.4258 6.1159 3.6901 12.0673 11.6068 12.8363 12.6045 2.7357 3.9088 2 3.1732 2.2188 7.7084 9.1843 8.4447 6.8492 4.7108 3.933 5.5158 12.1983 11.4619 13.4281 13.0574 2.6 4.5006 1.4083 3.3088 1.7626 -0.8546 2.237 1.4482 1.336 -0.205 0.5542 -0.4208 0.1739 0.8765 0.5542 -0.4208 -1.1409 -0.8416 1.336 0.0935 0.4724 -0.5838 0.8765 -1.1409 0.1739 -0.8416 -0.2854 -1.5596 -0.9627 -2.237 -1.9385 1.4825 1.8946 -1.7438 -1.265 0.6441 0.4698 -0.8099 1.4825 -1.7438 0.3589 -1.2651 0.3196 -1.7447 -0.7777 -2.8419 -2.3585 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 8 8 10 10 11 12 17 17 18 19 20 22 23 24 25 7 9 12 9 13 11 18 19 13 22 23 20 21 21 24 25 26 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 520 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 00000371E07B30004000000000000000000000000000000000003060C0000580000000015000001E04100000000C08C1D80430C182C00008880225525000820000250A1008889D0864C8082032E09591842108609600E8C9871C88008E10000040000401002000008000080200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-benzyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-oxo-N-(phenylmethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-benzyl-6-oxo-5<I>H</I>-benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-benzyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-oxidanylidene-N-(phenylmethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-benzyl-6-keto-5H-benzo[b][1,4]benzothiazepine-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H16N2O2S/c24-20(22-13-14-6-2-1-3-7-14)15-10-11-19-17(12-15)23-21(25)16-8-4-5-9-18(16)26-19/h1-12H,13H2,(H,22,24)(H,23,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GKSHIZCTKQGGKW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 360.09324893 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H16N2O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 360.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CNC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CNC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 83.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 360.09324893 26 0 0 0 0 0 0 0 1 -1