58571548 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 16 8 8 8 7 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 2 2 3 4 5 5 6 6 6 7 7 7 8 9 11 11 12 13 13 15 15 16 16 17 18 18 19 19 20 20 21 22 10 11 8 14 14 22 10 12 8 9 13 9 10 14 15 23 12 18 19 17 24 16 25 17 22 26 20 27 21 28 21 29 30 31 1 1 1 1 2 2 2 1 2 1 1 2 1 1 1 1 1 2 2 2 1 2 1 1 1 1 1 1 1 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 29 30 31 8.2332 6.3981 8.1301 2 9.0379 5.532 7.2641 5.532 6.3981 8.1301 9.205 9.705 4.6381 7.2641 4.6381 3.732 3.732 9.705 10.705 10.705 11.205 2.868 6.3981 4.6453 4.6453 3.1963 9.395 11.015 11.015 11.825 2.8703 1.2788 -1.7099 -1.7099 -1.2374 -0.115 -0.2099 -0.2099 -1.2099 0.2901 0.2901 1.488 0.622 0.3248 -1.2099 -1.7446 -1.2307 -0.1891 2.354 0.622 2.354 1.488 -1.734 0.9101 0.9447 -2.3645 0.123 2.891 0.0851 2.891 1.488 -2.354 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 5 5 6 6 6 7 7 8 11 11 12 13 15 16 18 19 20 10 11 8 14 10 12 8 9 13 9 14 15 12 18 19 17 16 17 20 21 21 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 506 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07A300040000000000000000000000000016000000030608000000000005881F400001E04000000000C0CA1DE0230CFB2081408AC032CF2CC0083F8A0652A3848983D366CD80C26BAE4B59B863B28E6C011E8E9879AC8308E40000100000801008000020000100200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1,3-benzothiazol-2-yl)-2-oxo-chromene-7-carbaldehyde IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1,3-benzothiazol-2-yl)-2-oxo-1-benzopyran-7-carboxaldehyde IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1,3-benzothiazol-2-yl)-2-oxochromene-7-carbaldehyde IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1,3-benzothiazol-2-yl)-2-oxochromene-7-carbaldehyde IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1,3-benzothiazol-2-yl)-2-oxidanylidene-chromene-7-carbaldehyde IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1,3-benzothiazol-2-yl)-2-keto-chromene-7-carbaldehyde InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H9NO3S/c19-9-10-5-6-11-8-12(17(20)21-14(11)7-10)16-18-13-3-1-2-4-15(13)22-16/h1-9H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PBIWUEFTCFDPOU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 307.03031432 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H9NO3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 307.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)N=C(S2)C3=CC4=C(C=C(C=C4)C=O)OC3=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)N=C(S2)C3=CC4=C(C=C(C=C4)C=O)OC3=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 84.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 307.03031432 22 0 0 0 0 0 0 0 1 -1