4-(4-chlorophenyl)-2,3-dimethyl-1,3-thiazol-3-ium;4-(2,4-dichlorophenyl)-N,3-dimethyl-1,3-thiazol-3-ium-2-amine;4-(2,4-difluorophenyl)-2,3-dimethyl-1,3-thiazol-3-ium;N,3-dimethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-amine;2,3-dimethyl-4-phenyl-1,3-thiazol-3-ium;4-(4-fluorophenyl)-2,3-dimethyl-1,3-thiazol-3-ium

C72H72Cl3F3N8S6+6 — CID 161333031

IUPAC4-(4-chlorophenyl)-2,3-dimethyl-1,3-thiazol-3-ium;4-(2,4-dichlorophenyl)-N,3-dimethyl-1,3-thiazol-3-ium-2-amine;4-(2,4-difluorophenyl)-2,3-dimethyl-1,3-thiazol-3-ium;N,3-dimethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-amine;2,3-dimethyl-4-phenyl-1,3-thiazol-3-ium;4-(4-fluorophenyl)-2,3-dimethyl-1,3-thiazol-3-ium
SMILESCNc1sc(-c2ccccc2)c(-c2ccccc2)[n+]1C.CNc1scc(-c2ccc(Cl)cc2Cl)[n+]1C.Cc1scc(-c2ccc(Cl)cc2)[n+]1C.Cc1scc(-c2ccc(F)cc2)[n+]1C.Cc1scc(-c2ccc(F)cc2F)[n+]1C.Cc1scc(-c2ccccc2)[n+]1C
InChIInChI=1S/C17H16N2S.C11H10Cl2N2S.C11H11ClNS.C11H10F2NS.C11H11FNS.C11H12NS/c1-18-17-19(2)15(13-9-5-3-6-10-13)16(20-17)14-11-7-4-8-12-14;1-14-11-15(2)10(6-16-11)8-4-3-7(12)5-9(8)13;1-8-13(2)11(7-14-8)9-3-5-10(12)6-4-9;1-7-14(2)11(6-15-7)9-4-3-8(12)5-10(9)13;1-8-13(2)11(7-14-8)9-3-5-10(12)6-4-9;1-9-12(2)11(8-13-9)10-6-4-3-5-7-10/h3-12H,1-2H3;3-6H,1-2H3;3-7H,1-2H3;3-6H,1-2H3;3-7H,1-2H3;3-8H,1-2H3/q;;4*+1/p+2
InChIKeyVLRBCCJJHQGTRT-UHFFFAOYSA-P
MW1405.18 g/mol
LogP18.80
Rot. Bonds9

About 4-(4-chlorophenyl)-2,3-dimethyl-1,3-thiazol-3-ium;4-(2,4-dichlorophenyl)-N,3-dimethyl-1,3-thiazol-3-ium-2-amine;4-(2,4-difluorophenyl)-2,3-dimethyl-1,3-thiazol-3-ium;N,3-dimethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-amine;2,3-dimethyl-4-phenyl-1,3-thiazol-3-ium;4-(4-fluorophenyl)-2,3-dimethyl-1,3-thiazol-3-ium

4-(4-chlorophenyl)-2,3-dimethyl-1,3-thiazol-3-ium;4-(2,4-dichlorophenyl)-N,3-dimethyl-1,3-thiazol-3-ium-2-amine;4-(2,4-difluorophenyl)-2,3-dimethyl-1,3-thiazol-3-ium;N,3-dimethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-amine;2,3-dimethyl-4-phenyl-1,3-thiazol-3-ium;4-(4-fluorophenyl)-2,3-dimethyl-1,3-thiazol-3-ium (PubChem CID 161333031) has the molecular formula C72H72Cl3F3N8S6+6 and a molecular weight of 1405.18 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2,3-dimethyl-1,3-thiazol-3-ium;4-(2,4-dichlorophenyl)-N,3-dimethyl-1,3-thiazol-3-ium-2-amine;4-(2,4-difluorophenyl)-2,3-dimethyl-1,3-thiazol-3-ium;N,3-dimethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-amine;2,3-dimethyl-4-phenyl-1,3-thiazol-3-ium;4-(4-fluorophenyl)-2,3-dimethyl-1,3-thiazol-3-ium.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2,3-dimethyl-1,3-thiazol-3-ium;4-(2,4-dichlorophenyl)-N,3-dimethyl-1,3-thiazol-3-ium-2-amine;4-(2,4-difluorophenyl)-2,3-dimethyl-1,3-thiazol-3-ium;N,3-dimethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-amine;2,3-dimethyl-4-phenyl-1,3-thiazol-3-ium;4-(4-fluorophenyl)-2,3-dimethyl-1,3-thiazol-3-ium
PubChem CID161333031
Molecular FormulaC72H72Cl3F3N8S6+6
Molecular Weight1405.18 g/mol
Exact Mass1402.32
IUPAC Name4-(4-chlorophenyl)-2,3-dimethyl-1,3-thiazol-3-ium;4-(2,4-dichlorophenyl)-N,3-dimethyl-1,3-thiazol-3-ium-2-amine;4-(2,4-difluorophenyl)-2,3-dimethyl-1,3-thiazol-3-ium;N,3-dimethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-amine;2,3-dimethyl-4-phenyl-1,3-thiazol-3-ium;4-(4-fluorophenyl)-2,3-dimethyl-1,3-thiazol-3-ium
SMILESCNc1sc(-c2ccccc2)c(-c2ccccc2)[n+]1C.CNc1scc(-c2ccc(Cl)cc2Cl)[n+]1C.Cc1scc(-c2ccc(Cl)cc2)[n+]1C.Cc1scc(-c2ccc(F)cc2)[n+]1C.Cc1scc(-c2ccc(F)cc2F)[n+]1C.Cc1scc(-c2ccccc2)[n+]1C
InChIInChI=1S/C17H16N2S.C11H10Cl2N2S.C11H11ClNS.C11H10F2NS.C11H11FNS.C11H12NS/c1-18-17-19(2)15(13-9-5-3-6-10-13)16(20-17)14-11-7-4-8-12-14;1-14-11-15(2)10(6-16-11)8-4-3-7(12)5-9(8)13;1-8-13(2)11(7-14-8)9-3-5-10(12)6-4-9;1-7-14(2)11(6-15-7)9-4-3-8(12)5-10(9)13;1-8-13(2)11(7-14-8)9-3-5-10(12)6-4-9;1-9-12(2)11(8-13-9)10-6-4-3-5-7-10/h3-12H,1-2H3;3-6H,1-2H3;3-7H,1-2H3;3-6H,1-2H3;3-7H,1-2H3;3-8H,1-2H3/q;;4*+1/p+2
InChIKeyVLRBCCJJHQGTRT-UHFFFAOYSA-P
XLogP18.80
TPSA47.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001405.18
LogP ≤ 518.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-(4-chlorophenyl)-2,3-dimethyl-1,3-thiazol-3-ium;4-(2,4-dichlorophenyl)-N,3-dimethyl-1,3-thiazol-3-ium-2-amine;4-(2,4-difluorophenyl)-2,3-dimethyl-1,3-thiazol-3-ium;N,3-dimethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-amine;2,3-dimethyl-4-phenyl-1,3-thiazol-3-ium;4-(4-fluorophenyl)-2,3-dimethyl-1,3-thiazol-3-ium with MolForge

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Related Compounds

4-(4-chlorophenyl)-2-methyl-1,3-thiazole;N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide;N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide;4-(2,4-difluorophenyl)-2-methyl-1,3-thiazole;4-(4-fluorophenyl)-2-methyl-1,3-thiazole;N-methyl-4,5-diphenyl-1,3-thiazol-2-amine;2-methyl-4,5-diphenyl-1,3-thiazole;N-methyl-4-naphthalen-2-yl-1,3-thiazol-2-amine;2-methyl-4-naphthalen-2-yl-1,3-thiazole;2-methyl-4-phenyl-1,3-thiazole
CID 158185974
bis(4-(4-chlorophenyl)-2-methyl-1,3-thiazole);tris(4-(2,4-dichlorophenyl)-2-methyl-1,3-thiazole);4-(3,4-dichlorophenyl)-2-methyl-1,3-thiazole;4-(2,4-difluorophenyl)-N-methyl-1,3-thiazol-2-amine;4-(2,4-difluorophenyl)-2-methyl-1,3-thiazole;5-(2,4-difluorophenyl)-3H-pyrrole;bis(4-(4-fluorophenyl)-2-methyl-1,3-thiazole);2-methyl-4-naphthalen-2-yl-1,3-thiazole;2-methyl-4-phenyl-1,3-thiazole;4-phenyl-1,3-thiazol-2-amine
CID 159325997
benzene;2-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-1,3-thiazole;4-(4-chlorophenyl)-2-methyl-1,3-thiazole;N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide;N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide;4-(2,4-difluorophenyl)-2-methyl-1,3-thiazole;N,3-dimethyl-5-phenyl-1,3-thiazol-3-ium-2-amine;4-(4-fluorophenyl)-2-methyl-1,3-thiazole;N-methyl-4,5-diphenyl-1,3-thiazol-2-amine;2-methyl-4,5-diphenyl-1,3-thiazole;N-methyl-4-naphthalen-2-yl-1,3-thiazol-2-amine;2-methyl-4-naphthalen-2-yl-1,3-thiazole;2-methyl-4-phenyl-1,3-thiazole
CID 160358546
benzene;4-(4-chlorophenyl)-2-methyl-1,3-thiazole;4-(2,4-dichlorophenyl)-2-(4-methylphenyl)-1,3-thiazole;N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide;N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide;4-(2,4-difluorophenyl)-2-methyl-1,3-thiazole;N,3-dimethyl-5-phenyl-1,3-thiazol-3-ium-2-amine;4-(4-fluorophenyl)-2-methyl-1,3-thiazole;N-methyl-4,5-diphenyl-1,3-thiazol-2-amine;2-methyl-4,5-diphenyl-1,3-thiazole;N-methyl-4-naphthalen-2-yl-1,3-thiazol-2-amine;2-methyl-4-naphthalen-2-yl-1,3-thiazole;2-methyl-4-phenyl-1,3-thiazole
CID 161334600

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2,3-dimethyl-1,3-thiazol-3-ium;4-(2,4-dichlorophenyl)-N,3-dimethyl-1,3-thiazol-3-ium-2-amine;4-(2,4-difluorophenyl)-2,3-dimethyl-1,3-thiazol-3-ium;N,3-dimethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-amine;2,3-dimethyl-4-phenyl-1,3-thiazol-3-ium;4-(4-fluorophenyl)-2,3-dimethyl-1,3-thiazol-3-ium?
The IUPAC name of 4-(4-chlorophenyl)-2,3-dimethyl-1,3-thiazol-3-ium;4-(2,4-dichlorophenyl)-N,3-dimethyl-1,3-thiazol-3-ium-2-amine;4-(2,4-difluorophenyl)-2,3-dimethyl-1,3-thiazol-3-ium;N,3-dimethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-amine;2,3-dimethyl-4-phenyl-1,3-thiazol-3-ium;4-(4-fluorophenyl)-2,3-dimethyl-1,3-thiazol-3-ium (CID 161333031) is 4-(4-chlorophenyl)-2,3-dimethyl-1,3-thiazol-3-ium;4-(2,4-dichlorophenyl)-N,3-dimethyl-1,3-thiazol-3-ium-2-amine;4-(2,4-difluorophenyl)-2,3-dimethyl-1,3-thiazol-3-ium;N,3-dimethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-amine;2,3-dimethyl-4-phenyl-1,3-thiazol-3-ium;4-(4-fluorophenyl)-2,3-dimethyl-1,3-thiazol-3-ium.
What is the SMILES notation for 4-(4-chlorophenyl)-2,3-dimethyl-1,3-thiazol-3-ium;4-(2,4-dichlorophenyl)-N,3-dimethyl-1,3-thiazol-3-ium-2-amine;4-(2,4-difluorophenyl)-2,3-dimethyl-1,3-thiazol-3-ium;N,3-dimethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-amine;2,3-dimethyl-4-phenyl-1,3-thiazol-3-ium;4-(4-fluorophenyl)-2,3-dimethyl-1,3-thiazol-3-ium?
The canonical SMILES for 4-(4-chlorophenyl)-2,3-dimethyl-1,3-thiazol-3-ium;4-(2,4-dichlorophenyl)-N,3-dimethyl-1,3-thiazol-3-ium-2-amine;4-(2,4-difluorophenyl)-2,3-dimethyl-1,3-thiazol-3-ium;N,3-dimethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-amine;2,3-dimethyl-4-phenyl-1,3-thiazol-3-ium;4-(4-fluorophenyl)-2,3-dimethyl-1,3-thiazol-3-ium is CNc1sc(-c2ccccc2)c(-c2ccccc2)[n+]1C.CNc1scc(-c2ccc(Cl)cc2Cl)[n+]1C.Cc1scc(-c2ccc(Cl)cc2)[n+]1C.Cc1scc(-c2ccc(F)cc2)[n+]1C.Cc1scc(-c2ccc(F)cc2F)[n+]1C.Cc1scc(-c2ccccc2)[n+]1C.
What is the InChIKey of 4-(4-chlorophenyl)-2,3-dimethyl-1,3-thiazol-3-ium;4-(2,4-dichlorophenyl)-N,3-dimethyl-1,3-thiazol-3-ium-2-amine;4-(2,4-difluorophenyl)-2,3-dimethyl-1,3-thiazol-3-ium;N,3-dimethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-amine;2,3-dimethyl-4-phenyl-1,3-thiazol-3-ium;4-(4-fluorophenyl)-2,3-dimethyl-1,3-thiazol-3-ium?
The InChIKey is VLRBCCJJHQGTRT-UHFFFAOYSA-P. The full InChI is InChI=1S/C17H16N2S.C11H10Cl2N2S.C11H11ClNS.C11H10F2NS.C11H11FNS.C11H12NS/c1-18-17-19(2)15(13-9-5-3-6-10-13)16(20-17)14-11-7-4-8-12-14;1-14-11-15(2)10(6-16-11)8-4-3-7(12)5-9(8)13;1-8-13(2)11(7-14-8)9-3-5-10(12)6-4-9;1-7-14(2)11(6-15-7)9-4-3-8(12)5-10(9)13;1-8-13(2)11(7-14-8)9-3-5-10(12)6-4-9;1-9-12(2)11(8-13-9)10-6-4-3-5-7-10/h3-12H,1-2H3;3-6H,1-2H3;3-7H,1-2H3;3-6H,1-2H3;3-7H,1-2H3;3-8H,1-2H3/q;;4*+1/p+2.
What are the key properties of 4-(4-chlorophenyl)-2,3-dimethyl-1,3-thiazol-3-ium;4-(2,4-dichlorophenyl)-N,3-dimethyl-1,3-thiazol-3-ium-2-amine;4-(2,4-difluorophenyl)-2,3-dimethyl-1,3-thiazol-3-ium;N,3-dimethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-amine;2,3-dimethyl-4-phenyl-1,3-thiazol-3-ium;4-(4-fluorophenyl)-2,3-dimethyl-1,3-thiazol-3-ium?
4-(4-chlorophenyl)-2,3-dimethyl-1,3-thiazol-3-ium;4-(2,4-dichlorophenyl)-N,3-dimethyl-1,3-thiazol-3-ium-2-amine;4-(2,4-difluorophenyl)-2,3-dimethyl-1,3-thiazol-3-ium;N,3-dimethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-amine;2,3-dimethyl-4-phenyl-1,3-thiazol-3-ium;4-(4-fluorophenyl)-2,3-dimethyl-1,3-thiazol-3-ium has a molecular weight of 1405.18 g/mol, XLogP of 18.80, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2,3-dimethyl-1,3-thiazol-3-ium;4-(2,4-dichlorophenyl)-N,3-dimethyl-1,3-thiazol-3-ium-2-amine;4-(2,4-difluorophenyl)-2,3-dimethyl-1,3-thiazol-3-ium;N,3-dimethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-amine;2,3-dimethyl-4-phenyl-1,3-thiazol-3-ium;4-(4-fluorophenyl)-2,3-dimethyl-1,3-thiazol-3-ium is sourced from PubChem (CID 161333031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).