4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid

C16H9Cl2NO2S — CID 1473794

IUPAC4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1
InChIInChI=1S/C16H9Cl2NO2S/c17-12-6-5-11(7-13(12)18)14-8-22-15(19-14)9-1-3-10(4-2-9)16(20)21/h1-8H,(H,20,21)
InChIKeySJNQUKBNTOPTMF-UHFFFAOYSA-N
MW350.23 g/mol
LogP5.48
Rot. Bonds3

About 4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid

4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid (PubChem CID 1473794) has the molecular formula C16H9Cl2NO2S and a molecular weight of 350.23 g/mol. Its IUPAC name is 4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
PubChem CID1473794
Molecular FormulaC16H9Cl2NO2S
Molecular Weight350.23 g/mol
Exact Mass348.97
IUPAC Name4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1
InChIInChI=1S/C16H9Cl2NO2S/c17-12-6-5-11(7-13(12)18)14-8-22-15(19-14)9-1-3-10(4-2-9)16(20)21/h1-8H,(H,20,21)
InChIKeySJNQUKBNTOPTMF-UHFFFAOYSA-N
XLogP5.48
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.23
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
CID 1483674
4-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]benzoic acid
CID 63529998
4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]benzoic acid
CID 1483707
2-chloro-4-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzoic acid
CID 118577090
2-(3-chloro-4-cyanophenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
CID 86679856
2-(3-acetylphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
CID 86679858
5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-(pyridin-4-ylmethylcarbamoyl)phenyl]benzoic acid
CID 71537774
2-[2,4-bis(trifluoromethyl)phenyl]-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
CID 86679866
5-[2-(3-chloro-4-hydroxyphenyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid
CID 135975584
5-[2-(3-chloro-4-methylphenyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid
CID 106817928
2-(2-chloro-5-methoxyphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
CID 86679847
5-[2-(3-chloro-4-methylphenyl)-1,3-thiazol-4-yl]furan-3-carboxylic acid
CID 106817927

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid?
The IUPAC name of 4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid (CID 1473794) is 4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid?
The canonical SMILES for 4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid is O=C(O)c1ccc(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1.
What is the InChIKey of 4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid?
The InChIKey is SJNQUKBNTOPTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2NO2S/c17-12-6-5-11(7-13(12)18)14-8-22-15(19-14)9-1-3-10(4-2-9)16(20)21/h1-8H,(H,20,21).
What are the key properties of 4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid?
4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid has a molecular weight of 350.23 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid is sourced from PubChem (CID 1473794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).