7087 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 16 7 7 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 4 4 5 6 7 7 8 8 8 9 10 10 11 12 12 13 13 14 14 14 15 15 16 17 4 6 5 6 15 28 29 5 9 10 7 12 13 9 11 14 18 11 19 20 16 21 17 22 23 24 25 16 17 26 27 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 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 5.5443 5.5443 10.1279 4.5981 4.5981 6.1279 7.1279 2.866 3.732 3.732 2.866 7.6279 7.6279 2 9.1279 8.6279 8.6279 3.732 3.732 2.3291 7.3179 7.3179 2.31 1.4631 1.69 8.9379 8.9379 10.4379 10.4379 0.8047 -0.8047 -0 0.5 -0.5 -0 -0 0.5 1 -1 -0.5 0.866 -0.866 1 -0 0.866 -0.866 1.62 -1.62 -0.81 1.403 -1.403 1.5369 1.31 0.4631 1.403 -1.403 -0.5369 0.5369 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 4 4 5 7 7 8 8 10 12 13 15 15 4 6 5 6 5 9 10 12 13 9 11 11 16 17 16 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 263 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C073000040000000000000000000000000016000000030600000000000005801F400001C04100000000C08815E0032C1B2481008A4032462440083F0A0610A3848983C3064980820A2E09191842008609000E8C8071080000E08000080000001001000010000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(6-methyl-1,3-benzothiazol-2-yl)aniline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(6-methyl-1,3-benzothiazol-2-yl)aniline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(6-methyl-1,3-benzothiazol-2-yl)aniline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(6-methyl-1,3-benzothiazol-2-yl)aniline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(6-methyl-1,3-benzothiazol-2-yl)aniline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H12N2S/c1-9-2-7-12-13(8-9)17-14(16-12)10-3-5-11(15)6-4-10/h2-8H,15H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XRTJYEIMLZALBD-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 240.07211956 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H12N2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 240.33 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 67.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 240.07211956 17 0 0 0 0 0 0 0 1 -1