54691579 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 16 16 16 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 11 11 13 15 15 17 17 17 20 20 21 22 22 22 11 14 14 17 19 21 13 32 16 18 12 16 23 12 14 18 19 27 19 20 12 13 15 16 24 18 25 26 21 22 28 29 30 31 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 2 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 5.5443 7.1279 10.7157 3.732 2 9.1279 3.732 5.5443 9.1279 10.7157 4.5981 4.5981 3.732 6.1279 2.866 2.866 7.6279 8.6279 10.1279 11.6667 11.6667 12.4758 3.732 2.3291 7.0453 7.7356 8.8179 12.1683 12.1113 12.9774 12.8402 3.1951 1.0596 0.2549 -0.6681 2.2549 -0.7451 0.2549 -0.7451 -0.5498 -1.4771 -2.2862 0.7549 -0.2451 1.2549 0.2549 0.7549 -0.2451 -0.6111 -0.6111 -1.4771 -1.9771 -0.9771 -2.5649 -1.3651 1.0649 -0.8232 -1.2217 -2.0141 -0.6127 -3.0665 -2.9293 -2.0633 2.5649 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 3 3 7 7 8 8 10 10 11 11 13 15 20 11 14 19 21 12 16 12 14 19 20 12 13 15 16 21 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 504 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073B000600000000000000000000000000162C0000020000000000000004001E000001E0410080000080C85D600A3B112C81208AC012772740082F1A9612A39019814306848880400E009000440000A1502C891260000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(7-hydroxy-5-oxo-4H-thiazolo[4,5-b]pyridin-2-yl)sulfanyl]-N-(4-methylthiazol-2-yl)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(7-hydroxy-5-oxo-4H-thiazolo[4,5-b]pyridin-2-yl)thio]-N-(4-methyl-2-thiazolyl)acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(7-hydroxy-5-oxo-4<I>H</I>-[1,3]thiazolo[4,5-b]pyridin-2-yl)sulfanyl]-<I>N</I>-(4-methyl-1,3-thiazol-2-yl)acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(7-hydroxy-5-oxo-4H-[1,3]thiazolo[4,5-b]pyridin-2-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-methyl-1,3-thiazol-2-yl)-2-[(7-oxidanyl-5-oxidanylidene-4H-[1,3]thiazolo[4,5-b]pyridin-2-yl)sulfanyl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(7-hydroxy-5-keto-4H-thiazolo[4,5-b]pyridin-2-yl)thio]-N-(4-methylthiazol-2-yl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H10N4O3S3/c1-5-3-20-11(13-5)15-8(19)4-21-12-16-10-9(22-12)6(17)2-7(18)14-10/h2-3H,4H2,1H3,(H,13,15,19)(H2,14,17,18) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BAJPSYWIBVYNFB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 353.99150371 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C12H10N4O3S3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 354.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CSC(=N1)NC(=O)CSC2=NC3=C(S2)C(=CC(=O)N3)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CSC(=N1)NC(=O)CSC2=NC3=C(S2)C(=CC(=O)N3)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 186 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 353.99150371 22 0 0 0 0 0 0 0 1 -1