60837540 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 17 16 8 7 7 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 2 2 3 3 4 4 4 5 5 6 6 6 8 8 9 9 10 11 11 12 12 13 14 15 15 15 16 16 17 17 18 18 19 20 19 7 10 18 33 8 15 25 7 9 7 11 12 13 14 10 16 17 13 21 14 22 23 24 18 26 27 19 28 20 29 30 31 20 32 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 2 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 33 2 5.5443 12.1279 10.1279 5.5443 7.1279 6.1279 9.1279 4.5981 4.5981 7.6279 7.6279 8.6279 8.6279 10.6279 3.732 3.732 11.6279 2.866 2.866 7.3179 7.3179 8.9379 8.9379 10.4379 10.0453 10.7356 3.732 3.732 12.2105 11.5202 2.3291 12.7479 1.366 -0.4387 -1.366 0.366 1.1708 0.366 0.366 0.366 0.866 -0.134 1.232 -0.5 1.232 -0.5 -0.5 1.366 -0.634 -0.5 0.866 -0.134 1.769 -1.0369 1.769 -1.0369 0.903 -0.7121 -1.1106 1.986 -1.254 -0.2879 0.1106 -0.444 -1.366 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 5 5 6 6 8 8 9 9 10 11 12 16 17 19 7 10 7 9 11 12 13 14 10 16 17 13 14 19 20 20 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 312 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 00000371C073200044000000000000000000000000016000000030600000000000005801F400001E06100800000C0AE1DE2630C1B2C81208A4032462440083F0A0610F384898BC3866980A30A2E19391842008609000F8C8071080000E08020000020001001004000004000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(5-chloro-1,3-benzothiazol-2-yl)anilino]ethanol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(5-chloro-1,3-benzothiazol-2-yl)anilino]ethanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(5-chloro-1,3-benzothiazol-2-yl)anilino]ethanol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(5-chloro-1,3-benzothiazol-2-yl)anilino]ethanol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[4-(5-chloranyl-1,3-benzothiazol-2-yl)phenyl]amino]ethanol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(5-chloro-1,3-benzothiazol-2-yl)anilino]ethanol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H13ClN2OS/c16-11-3-6-14-13(9-11)18-15(20-14)10-1-4-12(5-2-10)17-7-8-19/h1-6,9,17,19H,7-8H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GHKFNDPVAYSVMC-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 304.0437119 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H13ClN2OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 304.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1C2=NC3=C(S2)C=CC(=C3)Cl)NCCO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1C2=NC3=C(S2)C=CC(=C3)Cl)NCCO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 73.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 304.0437119 20 0 0 0 0 0 0 0 1 -1