46947910 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 43 44 45 17 16 8 8 8 8 8 7 7 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 2 3 3 4 4 5 5 6 6 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 16 16 17 18 18 19 19 20 20 21 23 23 24 24 25 25 26 26 27 27 28 15 17 12 13 10 36 11 35 14 37 22 15 16 22 23 41 11 12 29 13 30 14 31 15 32 33 34 17 18 19 20 38 21 39 21 22 40 24 25 26 42 27 43 28 44 28 45 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 10 4 11 12 29 1 1 11 5 13 10 30 2 1 12 3 10 14 31 1 1 13 3 15 11 32 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 43 44 45 2 9.8744 12.0458 13.8059 11.7368 13.7014 6.3301 9.8744 5.4641 12.9969 12.0458 12.9969 11.458 13.8059 10.458 8.9282 8.9282 8.0622 8.0622 7.1962 7.1962 6.3301 4.5981 3.732 4.5981 2.866 3.732 2.866 12.8999 12.4842 12.8999 11.0721 14.0777 14.4019 12.1517 14.3723 14.203 8.0622 8.0622 6.6592 5.4641 3.732 5.135 2.3291 3.732 2.3604 -0.9443 0.6694 -1.2274 -1.8997 1.9427 1.8604 0.6651 0.3604 -0.6396 -0.9486 0.3604 -0.1396 0.9482 -0.1396 0.3604 -0.6396 0.8604 -1.1396 0.3604 -0.6396 0.8604 0.8604 0.3604 1.8604 0.8604 2.3604 1.8604 -1.252 -1.387 0.9728 -0.8969 0.3909 1.1191 -2.3604 -0.9752 2.3072 1.4804 -1.7596 -0.9496 -0.2596 -0.2596 2.1704 0.5504 2.9804 8 8 8 8 5 5 6 5 8 8 8 8 8 8 8 8 8 8 8 8 2 2 8 8 10 11 12 13 16 16 17 18 19 20 23 23 24 25 26 27 15 17 15 16 4 5 14 32 17 18 19 20 21 21 24 25 26 27 28 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 564 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 00000371E07B380044000000000000000000000000016240000030600000000000005801F400001E06100800000C1EA1DE2230C1B2C81608AC032572540483F0A0650F3848983D3066D80B30B2E19791876108679400FBC987FCF8068E10004040000001002000808000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-chlorophenyl)-2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,3-benzothiazole-5-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-chlorophenyl)-2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,3-benzothiazole-5-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(4-chlorophenyl)-2-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-benzothiazole-5-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-chlorophenyl)-2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-benzothiazole-5-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-chlorophenyl)-2-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1,3-benzothiazole-5-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-chlorophenyl)-2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-1,3-benzothiazole-5-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H17ClN2O5S/c20-10-2-4-11(5-3-10)21-18(26)9-1-6-14-12(7-9)22-19(28-14)17-16(25)15(24)13(8-23)27-17/h1-7,13,15-17,23-25H,8H2,(H,21,26)/t13-,15-,16-,17-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DHACJFITUFOBIR-MWQQHZPXSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 420.0546705 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H17ClN2O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 420.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1NC(=O)C2=CC3=C(C=C2)SC(=N3)C4C(C(C(O4)CO)O)O)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1NC(=O)C2=CC3=C(C=C2)SC(=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 140 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 420.0546705 28 4 4 0 0 0 0 0 1 -1