886312 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 17 16 16 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 2 2 3 4 4 4 5 5 6 6 7 8 9 9 10 10 11 11 13 13 14 15 15 16 16 17 17 18 18 19 6 8 12 9 12 22 7 8 7 10 11 12 15 16 13 20 14 21 14 23 24 17 25 18 26 19 27 19 28 1 1 1 2 1 1 1 1 2 1 2 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 2 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 10.7619 4.6783 6.7619 6.7619 4.6783 3.732 3.732 5.2619 7.7619 2.866 2.866 6.2619 2 2 8.2619 8.2619 9.2619 9.2619 9.7619 2.866 2.866 6.4519 1.4631 1.4631 7.9519 7.9519 9.5719 9.5719 -0.5 1.1708 1.232 -0.5 -0.4387 0.866 -0.134 0.366 -0.5 1.366 -0.634 0.366 0.866 -0.134 -1.366 0.366 -1.366 0.366 -0.5 1.986 -1.254 -1.0369 1.176 -0.444 -1.903 0.903 -1.903 0.903 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 5 5 6 6 7 9 9 10 11 13 15 16 17 18 6 8 7 8 7 10 11 15 16 13 14 14 17 18 19 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 331 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C073000064000000000000000000000000016000000030600000000000005801F400001C0610000000080A81562030C1B2C81008A4012462440083F0A0610F3948983C3066980860A2E19391942008609000E8C8071000000000004000000001000000800000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-chlorophenyl)-1,3-benzothiazole-2-carbothioamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-chlorophenyl)-1,3-benzothiazole-2-carbothioamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-(4-chlorophenyl)-1,3-benzothiazole-2-carbothioamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-chlorophenyl)-1,3-benzothiazole-2-carbothioamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-chlorophenyl)-1,3-benzothiazole-2-carbothioamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-chlorophenyl)-1,3-benzothiazole-2-carbothioamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H9ClN2S2/c15-9-5-7-10(8-6-9)16-13(18)14-17-11-3-1-2-4-12(11)19-14/h1-8H,(H,16,18) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XNGAARZXLQBGOX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 303.9895683 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H9ClN2S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 304.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)N=C(S2)C(=S)NC3=CC=C(C=C3)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)N=C(S2)C(=S)NC3=CC=C(C=C3)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 85.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 303.9895683 19 0 0 0 0 0 0 0 1 -1