39746699 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 36 37 38 39 40 41 42 43 44 17 16 7 7 7 6 6 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 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 14 14 15 15 16 16 17 18 19 19 20 21 21 22 22 23 23 24 18 13 16 6 7 10 8 9 11 13 17 8 25 26 9 27 28 29 30 31 32 12 33 34 13 35 36 14 15 18 37 19 38 17 21 22 20 20 39 40 23 41 24 42 24 43 44 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 2 2 1 1 1 1 1 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 11.2619 4.6783 7.7619 6.7619 4.6783 8.2619 6.7619 7.7619 6.2619 8.2619 6.2619 9.2619 5.2619 9.7619 9.7619 3.732 3.732 10.7619 10.7619 11.2619 2.866 2.866 2 2 8.7368 8.7368 6.1793 6.8695 8.3445 7.6542 5.7869 5.7869 7.6793 8.3695 6.8445 6.1542 9.4519 9.4519 11.0719 11.8819 2.866 2.866 1.4631 1.4631 -3.0981 2.9028 -0.5 1.232 1.2933 0.366 -0.5 1.232 0.366 -1.366 2.0981 -1.366 2.0981 -2.232 -0.5 2.5981 1.5981 -2.232 -0.5 -1.366 3.0981 1.0981 2.5981 1.5981 -0.0325 0.7646 -0.7121 -1.1106 1.4441 1.8426 0.7646 -0.0325 -1.5781 -1.9766 2.3101 2.7087 -2.769 0.0369 0.0369 -1.366 3.7181 0.4781 2.9081 1.2881 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 5 5 12 12 14 15 16 16 17 18 19 21 22 23 13 16 13 17 14 15 18 19 17 21 22 20 20 23 24 24 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 402 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B00004400000000000000000000000001600000003C608000000000005801F400001C06000000000C0AC15E2430C1B3081008A4032462440083F0A0610F3848983C3866980860A2E19391942008608000E8C8071080000E00000020000001000000004000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-1,3-benzothiazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[4-[(3-chlorophenyl)methyl]-1-piperazinyl]methyl]-1,3-benzothiazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-1,3-benzothiazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-1,3-benzothiazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-1,3-benzothiazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[4-(3-chlorobenzyl)piperazino]methyl]-1,3-benzothiazole InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H20ClN3S/c20-16-5-3-4-15(12-16)13-22-8-10-23(11-9-22)14-19-21-17-6-1-2-7-18(17)24-19/h1-7,12H,8-11,13-14H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GJMAVFVZFOFXDQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 357.1066465 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H20ClN3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 357.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCN1CC2=CC(=CC=C2)Cl)CC3=NC4=CC=CC=C4S3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCN1CC2=CC(=CC=C2)Cl)CC3=NC4=CC=CC=C4S3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 47.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 357.1066465 24 0 0 0 0 0 0 0 1 -1