8901476 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 16 16 8 8 8 8 7 7 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 1 1 1 1 2 2 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 12 15 15 16 16 17 17 18 19 19 20 21 21 21 23 23 23 3 4 7 10 14 20 13 22 12 13 14 19 22 23 33 11 15 13 16 14 24 25 17 26 18 27 18 28 29 20 21 22 30 31 32 34 35 36 2 2 1 1 1 1 2 2 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 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 4.6783 6.3551 5.4883 4.3709 4.9889 6.0802 5.2619 7.7564 7.8028 3.732 3.732 6.2619 4.6783 6.7619 2.866 2.866 2 2 7.9643 7.0983 8.8779 6.9938 7.6982 6.1542 6.8445 2.866 2.866 1.4631 1.4631 9.13 9.4443 8.6257 8.3692 8.3148 7.6334 7.0816 -2.4393 0.145 -3.0257 -3.3909 0.1206 2.2154 -1.6346 -0.664 2.3964 -2.1346 -1.1346 -1.6346 -0.8299 -0.7686 -2.6346 -0.6346 -2.1346 -1.1346 0.3141 0.8141 0.7208 1.8086 3.3909 -2.2452 -1.8467 -3.2546 -0.0146 -2.4446 -0.8246 0.1544 0.973 1.2872 2.1442 3.4557 4.0075 3.3261 8 8 8 8 8 8 8 8 8 8 8 2 2 8 8 10 10 11 15 16 17 19 14 20 14 19 11 15 16 17 18 18 20 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 604 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0733800600000000000000000000000000162C0000030000000000000005801C000001E04104000000C08C1DE04328192C8100AAC0325725470C2F0B065083808989D3844C808603AE0D511942188608600E889C71888008E00000000000400000000000000080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,4-dimethyl-2-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]thiazole-5-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,4-dimethyl-2-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]-5-thiazolecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>,4-dimethyl-2-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]-1,3-thiazole-5-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,4-dimethyl-2-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]-1,3-thiazole-5-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,4-dimethyl-2-[[1,1,3-tris(oxidanylidene)-1,2-benzothiazol-2-yl]methyl]-1,3-thiazole-5-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,4-dimethyl-2-[(1,1,3-triketo-1,2-benzothiazol-2-yl)methyl]thiazole-5-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H13N3O4S2/c1-8-12(13(18)15-2)22-11(16-8)7-17-14(19)9-5-3-4-6-10(9)23(17,20)21/h3-6H,7H2,1-2H3,(H,15,18) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AJBJWGHWCJXKQK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 351.03474825 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H13N3O4S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 351.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(SC(=N1)CN2C(=O)C3=CC=CC=C3S2(=O)=O)C(=O)NC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(SC(=N1)CN2C(=O)C3=CC=CC=C3S2(=O)=O)C(=O)NC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 133 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 351.03474825 23 0 0 0 0 0 0 0 1 -1