57701493 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 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 14 -1 1 1 2 2 3 4 4 5 6 6 7 8 8 9 9 9 10 11 11 12 12 15 15 16 16 17 17 18 19 19 20 5 6 10 13 13 5 7 8 7 11 12 13 14 10 14 15 16 17 21 18 22 19 23 20 24 18 25 26 20 27 28 1 1 1 1 2 2 1 1 1 2 2 1 2 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 2 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 6.5011 4.666 6.3981 7.3059 6.3981 7.473 7.973 5.5321 3.8 3.8 7.973 8.973 5.5321 4.666 2.9061 2.9061 8.973 9.473 2 2 7.663 9.283 2.9132 2.9132 9.283 10.093 1.4643 1.4643 0.9741 -2.0146 -2.0146 -0.4198 -0.0146 1.1833 0.3173 -0.5146 -0.5146 -1.5146 2.0493 0.3173 -1.5146 -0.0146 0.02 -2.0493 2.0493 1.1833 -0.4938 -1.5355 2.5862 -0.2197 0.64 -2.6693 2.5862 1.1833 -0.1818 -1.8475 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 4 4 6 6 7 8 8 9 9 9 10 11 12 15 16 17 19 5 6 10 13 5 7 7 11 12 13 14 10 14 15 16 17 18 19 20 18 20 -1 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 436 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07A300040000000000000000000000000016000000030608000000000005881F400001E04000000000C0C81DE0030CFB2081408AC0324F24C0083F8A0612A3848983D366CD80C26AAE4B19B863A28E6C011E8E90790C0200E00000000000801000000000000100200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1,3-benzothiazol-2-yl)-4H-chromen-4-id-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1,3-benzothiazol-2-yl)-4H-1-benzopyran-4-id-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1,3-benzothiazol-2-yl)-4<I>H</I>-chromen-4-id-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1,3-benzothiazol-2-yl)-4H-chromen-4-id-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1,3-benzothiazol-2-yl)-4H-chromen-4-id-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1,3-benzothiazol-2-yl)-4H-chromen-4-id-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H8NO2S/c18-16-11(9-10-5-1-3-7-13(10)19-16)15-17-12-6-2-4-8-14(12)20-15/h1-8H/q-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YHZAXHLCQUKZHH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 278.02757467 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H8NO2S- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 278.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)[C-]=C(C(=O)O2)C3=NC4=CC=CC=C4S3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)[C-]=C(C(=O)O2)C3=NC4=CC=CC=C4S3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 67.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 278.02757467 20 0 0 0 0 0 0 0 1 -1