57387013 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 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 2 2 3 3 4 4 5 5 5 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 16 17 18 18 18 16 6 8 13 18 6 7 6 9 10 8 11 12 14 19 15 20 16 21 17 22 14 15 23 24 17 25 26 27 28 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 2 1 2 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 2 5.5443 10.1279 5.5443 7.1279 6.1279 4.5981 4.5981 7.6279 7.6279 3.732 3.732 9.1279 8.6279 8.6279 2.866 2.866 10.6279 7.3179 7.3179 3.732 3.732 8.9379 8.9379 2.3291 10.091 10.9379 11.1648 1 -0.8047 -0 0.8047 -0 -0 0.5 -0.5 0.866 -0.866 1 -1 -0 0.866 -0.866 0.5 -0.5 -0.866 1.403 -1.403 1.62 -1.62 1.403 -1.403 -0.81 -1.176 -1.403 -0.556 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 4 4 5 5 7 7 8 9 10 11 12 13 13 16 6 8 6 7 9 10 8 11 12 14 15 16 17 14 15 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 281 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 0 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 00000371C072000064000000000000000000000000016000000030600000000000005801F400001C06000000000C0A815E20B2C1B2081008A4032462440083F0A0610F3848983C3066980820A2E19391842008608000E8C8071080000E10020000020001002004000004000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-chloro-2-(4-methylsulfanylphenyl)-1,3-benzothiazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-chloro-2-[4-(methylthio)phenyl]-1,3-benzothiazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-chloro-2-(4-methylsulfanylphenyl)-1,3-benzothiazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-chloro-2-(4-methylsulfanylphenyl)-1,3-benzothiazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-chloranyl-2-(4-methylsulfanylphenyl)-1,3-benzothiazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-chloro-2-[4-(methylthio)phenyl]-1,3-benzothiazole InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H10ClNS2/c1-17-11-5-2-9(3-6-11)14-16-12-8-10(15)4-7-13(12)18-14/h2-8H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HOBMTMKPPWYEPK-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 290.9943194 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H10ClNS2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 291.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CSC1=CC=C(C=C1)C2=NC3=C(S2)C=CC(=C3)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CSC1=CC=C(C=C1)C2=NC3=C(S2)C=CC(=C3)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 66.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 290.9943194 18 0 0 0 0 0 0 0 1 -1