24789739 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 47 17 17 17 16 7 7 7 6 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 3 -1 5 1 1 2 4 4 5 5 5 6 6 6 7 8 9 9 10 10 12 12 13 13 13 14 14 14 15 15 16 16 17 18 19 20 21 21 22 22 23 23 23 24 24 25 25 26 26 27 27 28 29 19 20 8 11 7 8 10 11 12 30 11 9 19 20 21 22 15 16 14 17 18 23 31 32 17 33 18 34 35 36 24 25 26 37 27 38 39 40 41 28 42 28 43 29 44 29 45 46 47 1 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 2 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 45 46 47 8.5819 4.9839 0 7.6589 6.0409 7.9377 6.3499 6.8499 6.8499 5.0627 7.3499 7.5309 6.7175 6.3107 6.5364 8.1187 6.1297 7.712 7.7159 5.9839 4.3936 4.7537 6.8985 7.7159 5.9839 3.4154 3.7756 6.8499 3.1064 8.5543 5.88 5.7967 6.172 8.7353 5.5131 8.0764 4.5852 5.1686 7.4001 7.2629 6.3969 8.2529 5.4469 3.0006 3.584 6.8499 2.5 2.62 2.12 5.2163 4.2078 4.2078 5.9679 5.1588 3.62 2.62 4.4158 5.1588 6.8814 8.7085 9.622 6.9859 7.6904 7.8995 8.604 2.12 2.12 3.6726 5.3668 10.4311 1.12 1.12 3.8805 5.5747 0.62 4.8316 5.903 10.068 9.2753 6.4843 7.6256 7.9643 9.1056 3.0829 5.8275 10.0666 10.9326 10.7955 0.81 0.81 3.4197 6.1643 0 4.9605 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 7 9 9 10 10 12 12 13 13 15 16 19 20 21 22 24 25 26 27 8 11 7 8 11 19 20 21 22 15 16 17 18 17 18 24 25 26 27 28 28 29 29 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 472 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B00004600000000000000000000000001600000003060C000000000000001D400001C06180000000C0A815A2033D082C80008A602246264009214A26107191D8820206698882022E19B91842008709802C8C8271080800E08000000008100001000000001020000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(2,6-dichlorophenyl)-N-(4-ethylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine;chloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(2,6-dichlorophenyl)-N-(4-ethylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine;chloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(2,6-dichlorophenyl)-<I>N</I>-(4-ethylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine;chloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(2,6-dichlorophenyl)-N-(4-ethylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine;chloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[2,6-bis(chloranyl)phenyl]-N-(4-ethylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine;chloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-(2,6-dichlorophenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-yl]-(4-ethylphenyl)amine;chloride InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H18Cl2N3S.ClH/c1-2-15-11-13-16(14-12-15)25-22-26-27(17-7-4-3-5-8-17)21(28-22)20-18(23)9-6-10-19(20)24;/h3-14H,2H2,1H3,(H,25,26);1H/q+1;/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BQOXWTWXGDCHGV-UHFFFAOYSA-M Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 461.028702 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H18Cl3N3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 462.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=CC=C(C=C1)NC2=N[N+](=C(S2)C3=C(C=CC=C3Cl)Cl)C4=CC=CC=C4.[Cl-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=CC=C(C=C1)NC2=N[N+](=C(S2)C3=C(C=CC=C3Cl)Cl)C4=CC=CC=C4.[Cl-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 57 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 461.028702 29 0 0 0 0 0 0 0 2 -1