16196818 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 45 46 17 16 16 8 7 7 6 6 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 4 -1 5 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 12 13 14 14 15 15 16 17 17 18 19 19 20 21 21 21 22 22 22 23 24 24 24 25 25 26 26 27 23 27 11 18 7 14 17 8 11 31 11 18 12 13 13 16 21 12 16 22 28 29 15 30 19 24 32 20 33 23 20 34 35 36 37 38 39 40 41 25 42 43 44 26 45 27 46 1 1 1 2 1 1 1 2 1 1 1 1 2 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 7 5 11 18 23 4 2 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 45 46 2.6443 2.923 5.4641 2.866 5.4641 3.732 4.5981 3.732 4.5981 2.866 4.5981 2.866 4.5981 6.3301 7.1962 3.732 5.4641 3.732 7.1962 6.3301 5.4641 2 3.732 8.0622 4.5411 4.232 3.232 2.3291 5.135 6.3301 3.1951 3.732 4.9272 7.7331 6.3301 5.1541 6.001 5.7741 1.69 1.4631 2.31 7.7522 8.5991 8.3722 5.1307 4.5965 4.1739 2.4139 -1.1739 0.3261 0.8261 -1.1739 0.3261 -2.1739 -3.6739 -3.6739 -0.6739 -2.6739 -2.6739 0.3261 0.8261 -4.1739 1.8261 0.8261 1.8261 2.3261 -4.1739 -4.1739 1.8261 0.3261 2.4139 3.3649 3.3649 -2.3639 -2.3639 -0.2939 -0.8639 -4.7939 2.1361 2.1361 2.9461 -4.7109 -4.4839 -3.637 -3.637 -4.4839 -4.7109 -0.2109 0.0161 0.863 2.2223 3.8665 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 5 5 8 8 9 9 10 10 14 15 17 19 23 25 26 23 27 14 17 12 13 13 16 12 16 15 19 20 20 25 26 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 560 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B20006400000000000000000000000001200000003C400000000000000001F000001E06100000000C0EC1DA243EC193CC1008A402346744008380A0312F3948D838386E980866E2E1939194300864D001E8C8079080400E00000240000000000000048000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-1-(5-chloro-2-thienyl)-3-(3,5-dimethylanilino)-2-(3-methylpyridin-1-ium-1-yl)-3-thioxo-prop-1-en-1-olate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-1-(5-chloro-2-thiophenyl)-3-(3,5-dimethylanilino)-2-(3-methyl-1-pyridin-1-iumyl)-3-sulfanylidene-1-propen-1-olate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>E</I>)-1-(5-chlorothiophen-2-yl)-3-(3,5-dimethylanilino)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-1-(5-chlorothiophen-2-yl)-3-(3,5-dimethylanilino)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-1-(5-chloranylthiophen-2-yl)-3-[(3,5-dimethylphenyl)amino]-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylidene-prop-1-en-1-olate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-1-(5-chloro-2-thienyl)-3-(3,5-dimethylanilino)-2-(3-methylpyridin-1-ium-1-yl)-3-thioxo-prop-1-en-1-olate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H19ClN2OS2/c1-13-5-4-8-24(12-13)19(20(25)17-6-7-18(22)27-17)21(26)23-16-10-14(2)9-15(3)11-16/h4-12H,1-3H3,(H-,23,25,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JKURGCXLPXFNFT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 7.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 414.0627333 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H19ClN2OS2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 415.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C[N+](=CC=C1)C(=C(C2=CC=C(S2)Cl)[O-])C(=S)NC3=CC(=CC(=C3)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C[N+](=CC=C1)/C(=C(\C2=CC=C(S2)Cl)/[O-])/C(=S)NC3=CC(=CC(=C3)C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 99.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 414.0627333 27 0 0 0 1 1 0 0 1 -1