55636313 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 16 8 8 8 7 7 7 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 4 5 5 5 6 6 6 7 7 8 8 8 9 9 11 11 11 13 13 14 15 15 16 16 17 18 19 19 20 20 21 22 22 23 24 24 24 25 25 25 10 13 17 24 18 25 12 8 10 30 9 12 31 10 14 9 26 27 28 29 12 15 16 14 19 20 18 32 17 33 21 21 22 34 23 35 36 23 37 38 39 40 41 42 43 44 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 2 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 4.6783 12.2619 9.2619 9.7619 6.2619 8.2619 4.6783 6.7619 7.7619 5.2619 9.7619 9.2619 3.732 3.732 9.2619 10.7619 11.2619 9.7619 2.866 2.866 10.7619 2 2 12.7619 9.7619 6.1793 6.8695 8.3445 7.6542 6.5719 7.9519 8.6419 11.0719 2.866 2.866 11.0719 1.4631 1.4631 12.2249 13.0719 13.2988 9.2249 10.0719 10.2988 3.3358 -0.933 -2.6651 1.6651 2.5311 0.799 1.7264 1.6651 1.6651 2.5311 -0.067 0.799 3.0311 2.0311 -0.933 -0.067 -0.933 -1.799 3.5311 1.5311 -1.799 3.0311 2.0311 -1.799 -3.5311 1.453 1.0545 1.8771 2.2756 3.068 0.2621 -0.933 0.4699 4.1511 0.9111 -2.336 3.3411 1.7211 -2.109 -2.336 -1.489 -3.8411 -4.068 -3.2211 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 7 7 11 11 13 13 14 15 16 17 18 19 20 22 10 13 10 14 15 16 14 19 20 18 17 21 21 22 23 23 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 428 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B300040000000000000000000000000016000000030600000000000005801F400001E04100000000C0CC1DE0633D7B2C81408AC032572740083F8A9652A394998BD3E6CD88C67B2E4BD9B9431286DD617C8E9A7BAE81C8E00000108000001000000021000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3,5-dimethoxy-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3,5-dimethoxybenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3,5-dimethoxybenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3,5-dimethoxybenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3,5-dimethoxy-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3,5-dimethoxy-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H19N3O3S/c1-23-13-9-12(10-14(11-13)24-2)17(22)19-7-8-20-18-21-15-5-3-4-6-16(15)25-18/h3-6,9-11H,7-8H2,1-2H3,(H,19,22)(H,20,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VEMYMKCAIJEYTQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 357.11471265 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H19N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 357.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC(=CC(=C1)C(=O)NCCNC2=NC3=CC=CC=C3S2)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC(=CC(=C1)C(=O)NCCNC2=NC3=CC=CC=C3S2)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 101 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 357.11471265 25 0 0 0 0 0 0 0 1 -1