2311082 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 34 35 16 16 15 8 7 7 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 1 1 1 1 1 1 2 2 3 3 3 3 5 5 6 6 7 7 8 8 10 10 11 12 12 13 13 15 15 16 16 17 17 18 18 19 20 20 21 22 22 23 9 10 14 22 4 5 8 9 14 24 9 11 14 23 12 13 11 15 16 17 25 18 26 20 27 21 28 19 29 19 30 31 21 32 33 23 34 35 1 1 1 1 2 1 1 1 1 1 2 1 2 1 2 1 1 2 2 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 3 4 5 8 9 3 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 34 35 4.6783 6.3551 6.2619 6.2619 6.2619 4.6783 7.7564 7.1279 5.2619 3.732 3.732 7.9939 7.1279 6.7619 2.866 2.866 8.86 7.9939 8.86 2 2 7.0983 7.9643 5.7249 7.9939 6.591 2.866 2.866 9.3969 7.9939 9.3969 1.4631 1.4631 7.0335 8.5307 1.5291 -2.0552 0.7244 1.7244 -0.2756 -0.0804 -1.2462 1.2244 0.7244 1.2244 0.2244 0.7244 2.2244 -1.1417 1.7244 -0.2756 1.2244 2.7244 2.2244 1.2244 0.2244 -2.7244 -2.2244 -0.5856 0.1044 2.5344 2.3444 -0.8956 0.9144 3.3444 2.5344 1.5344 -0.0856 -3.341 -2.4765 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 3 6 6 7 7 8 8 10 10 11 12 13 15 16 17 18 20 22 9 10 14 22 8 9 11 14 23 12 13 11 15 16 17 18 20 21 19 19 21 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 461 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07B2002600000000000000000000000000162C0000030600000000000005801FC00001C0C108020000808C55604BDD1B2481028A4413467640083F0A9710A3948D83C3864988820A2E0919184200860800248C8271000000000000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[1,3-benzothiazol-2-yl(phenyl)phosphoryl]thiazol-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[1,3-benzothiazol-2-yl(phenyl)phosphoryl]-2-thiazolamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[1,3-benzothiazol-2-yl(phenyl)phosphoryl]-1,3-thiazol-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[1,3-benzothiazol-2-yl(phenyl)phosphoryl]-1,3-thiazol-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[1,3-benzothiazol-2-yl(phenyl)phosphoryl]-1,3-thiazol-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [1,3-benzothiazol-2-yl(phenyl)phosphoryl]-thiazol-2-yl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H12N3OPS2/c20-21(12-6-2-1-3-7-12,19-15-17-10-11-22-15)16-18-13-8-4-5-9-14(13)23-16/h1-11H,(H,17,19,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YXBYBXICJONGGY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 357.01594136 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H12N3OPS2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 357.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)P(=O)(C2=NC3=CC=CC=C3S2)NC4=NC=CS4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)P(=O)(C2=NC3=CC=CC=C3S2)NC4=NC=CS4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 111 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 357.01594136 23 1 0 1 0 0 0 0 1 -1