2-(6-chloro-2-fluoro-3-methylphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid

C23H13Cl3FNO2S — CID 86679878

IUPAC2-(6-chloro-2-fluoro-3-methylphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
SMILESCc1ccc(Cl)c(-c2ccc(-c3nc(-c4ccc(Cl)c(Cl)c4)cs3)cc2C(=O)O)c1F
InChIInChI=1S/C23H13Cl3FNO2S/c1-11-2-6-17(25)20(21(11)27)14-5-3-13(8-15(14)23(29)30)22-28-19(10-31-22)12-4-7-16(24)18(26)9-12/h2-10H,1H3,(H,29,30)
InChIKeyZNMDDOAYHHCMLC-UHFFFAOYSA-N
MW492.79 g/mol
LogP8.25
Rot. Bonds4

About 2-(6-chloro-2-fluoro-3-methylphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid

2-(6-chloro-2-fluoro-3-methylphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid (PubChem CID 86679878) has the molecular formula C23H13Cl3FNO2S and a molecular weight of 492.79 g/mol. Its IUPAC name is 2-(6-chloro-2-fluoro-3-methylphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name2-(6-chloro-2-fluoro-3-methylphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
PubChem CID86679878
Molecular FormulaC23H13Cl3FNO2S
Molecular Weight492.79 g/mol
Exact Mass490.97
IUPAC Name2-(6-chloro-2-fluoro-3-methylphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
SMILESCc1ccc(Cl)c(-c2ccc(-c3nc(-c4ccc(Cl)c(Cl)c4)cs3)cc2C(=O)O)c1F
InChIInChI=1S/C23H13Cl3FNO2S/c1-11-2-6-17(25)20(21(11)27)14-5-3-13(8-15(14)23(29)30)22-28-19(10-31-22)12-4-7-16(24)18(26)9-12/h2-10H,1H3,(H,29,30)
InChIKeyZNMDDOAYHHCMLC-UHFFFAOYSA-N
XLogP8.25
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.79
LogP ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(6-chloro-2-fluoro-3-methylphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid with MolForge

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Related Compounds

4-[4-(4-Chlorophenyl)-1,3-thiazol-2-yl]benzenecarboxylic acid
CID 1473793
4-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]benzoic Acid
CID 3806854
4-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic Acid
CID 1483674
4-[4-(3,4-Dichloro-phenyl)-thiazol-2-yl]-2'-nitro-biphenyl-2-carboxylic acid
CID 71506886
4-[4-(3,4-Dichloro-phenyl)-thiazol-2-yl]-4'-(1-phenyl-ethylcarbamoyl)-biphenyl-2-carboxylic acid
CID 71534961
2'-Chloro-4-[4-(3,4-dichloro-phenyl)-thiazol-2-yl]-5'-trifluoromethoxy-biphenyl-2-carboxylic acid
CID 71535531
4-[4-(3,4-Dichloro-phenyl)-thiazol-2-yl]-4'-fluoro-2'-trifluoromethyl-biphenyl-2-carboxylic acid
CID 86679865
Benzoic acid, 3-(4-(4-chlorophenyl)-2-thiazolyl)-
CID 215196
Benzoic acid, 2-chloro-5-(4-methyl-2-thiazolyl)-
CID 215203
4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic Acid
CID 1473794
4-[4-(3,4-Dichloro-phenyl)-thiazol-2-yl]-4'-phenethylcarbamoyl-biphenyl-2-carboxylic acid
CID 71534957
4'-Benzylcarbamoyl-4-[4-(3,4-dichloro-phenyl)-thiazol-2-yl]-biphenyl-2-carboxylic acid
CID 71534958

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-2-fluoro-3-methylphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid?
The IUPAC name of 2-(6-chloro-2-fluoro-3-methylphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid (CID 86679878) is 2-(6-chloro-2-fluoro-3-methylphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid.
What is the SMILES notation for 2-(6-chloro-2-fluoro-3-methylphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid?
The canonical SMILES for 2-(6-chloro-2-fluoro-3-methylphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid is Cc1ccc(Cl)c(-c2ccc(-c3nc(-c4ccc(Cl)c(Cl)c4)cs3)cc2C(=O)O)c1F.
What is the InChIKey of 2-(6-chloro-2-fluoro-3-methylphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid?
The InChIKey is ZNMDDOAYHHCMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13Cl3FNO2S/c1-11-2-6-17(25)20(21(11)27)14-5-3-13(8-15(14)23(29)30)22-28-19(10-31-22)12-4-7-16(24)18(26)9-12/h2-10H,1H3,(H,29,30).
What are the key properties of 2-(6-chloro-2-fluoro-3-methylphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid?
2-(6-chloro-2-fluoro-3-methylphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid has a molecular weight of 492.79 g/mol, XLogP of 8.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-2-fluoro-3-methylphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid is sourced from PubChem (CID 86679878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).