67515 1 2 3 4 5 6 7 8 16 7 6 6 6 1 1 1 1 1 2 3 3 3 4 5 2 4 5 4 5 6 7 8 1 1 2 2 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 2.809 3.618 2.309 2 3.309 1.9446 1.4103 3.6734 -0.7694 -0.1816 0.7694 -0.1816 0.7694 1.271 -0.3732 1.271 8 8 8 8 8 1 1 2 3 3 2 4 5 4 5 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 30.1 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037100420000400000000000000000000000000160000000000000000000000000018000001C04004000000800C55204BC8190000000A400306740008100100002004810383064100000800001000000040000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 isothiazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 isothiazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2-thiazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2-thiazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2-thiazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 isothiazole InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C3H3NS/c1-2-4-5-3-1/h1-3H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZLTPDFXIESTBQG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 84.99862027 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C3H3NS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 85.13 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CSN=C1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CSN=C1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 41.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 84.99862027 5 0 0 0 0 0 0 0 1 -1