68543778 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 16 8 7 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 2 3 3 3 4 4 5 6 6 6 7 8 8 9 9 11 11 12 13 13 14 14 15 15 15 16 16 17 5 7 10 4 10 19 5 8 11 7 10 13 14 9 18 12 15 12 20 21 16 22 17 23 24 25 26 17 27 28 1 1 2 1 1 1 2 1 1 1 1 2 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 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 5.8374 6.7713 5.3374 4.7139 4.9364 6.9609 6.7384 3.7234 2.9544 6.3374 4.1839 3.1862 7.9514 7.4909 2 8.7204 8.4886 3.5925 5.0684 4.3288 2.7333 8.0824 7.346 2.185 1.4083 1.815 9.3122 8.9415 -1.4026 1.689 0.788 0.0062 -0.9688 0.0062 -0.9688 0.3285 -0.3741 0.788 -1.6889 -1.3896 0.3285 -1.689 -0.0756 -0.3741 -1.3896 0.9345 1.3466 -2.2918 -1.813 0.9345 -2.2918 0.5161 0.1094 -0.6674 -0.1891 -1.8131 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 6 6 7 8 9 11 13 14 16 5 8 11 7 13 14 9 12 12 16 17 17 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 307 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0722000400000000000000000000000000000000000306000000580000000014000001E04100000000C0881D80032C182C00008880225525000820000250A1008881D0064C8082032E09591842108609400E8C9871888008E10000040000401002000008000080200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-5H-benzo[b][1,4]benzothiazepin-6-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-5H-benzo[b][1,4]benzothiazepin-6-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-5<I>H</I>-benzo[b][1,4]benzothiazepin-6-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-5H-benzo[b][1,4]benzothiazepin-6-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-5H-benzo[b][1,4]benzothiazepin-6-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-5H-benzo[b][1,4]benzothiazepin-6-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H11NOS/c1-9-6-7-13-11(8-9)15-14(16)10-4-2-3-5-12(10)17-13/h2-8H,1H3,(H,15,16) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JNUXHEWGPQCJRD-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 241.05613515 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H11NOS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 241.31 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=C(C=C1)SC3=CC=CC=C3C(=O)N2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=C(C=C1)SC3=CC=CC=C3C(=O)N2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 54.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 241.05613515 17 0 0 0 0 0 0 0 1 -1