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

C16H9Cl2NO2S — CID 1483674

IUPAC4-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc(-c3ccc(Cl)cc3Cl)cs2)cc1
InChIInChI=1S/C16H9Cl2NO2S/c17-11-5-6-12(13(18)7-11)14-8-22-15(19-14)9-1-3-10(4-2-9)16(20)21/h1-8H,(H,20,21)
InChIKeyPHLNMNRVMBDTSX-UHFFFAOYSA-N
MW350.23 g/mol
LogP5.48
Rot. Bonds3

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

4-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid (PubChem CID 1483674) has the molecular formula C16H9Cl2NO2S and a molecular weight of 350.23 g/mol. Its IUPAC name is 4-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
PubChem CID1483674
Molecular FormulaC16H9Cl2NO2S
Molecular Weight350.23 g/mol
Exact Mass348.97
IUPAC Name4-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc(-c3ccc(Cl)cc3Cl)cs2)cc1
InChIInChI=1S/C16H9Cl2NO2S/c17-11-5-6-12(13(18)7-11)14-8-22-15(19-14)9-1-3-10(4-2-9)16(20)21/h1-8H,(H,20,21)
InChIKeyPHLNMNRVMBDTSX-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]methyl]benzoic acid
CID 58127504
4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
CID 1473794
4-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]benzoic acid
CID 63529998
4-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 5167161
amino 3-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoate
CID 143557037
4-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylic acid
CID 91607211
4-[[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid
CID 134065444
methyl 2-bromo-5-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoate
CID 141449706
4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]benzoic acid
CID 1483707
4-(2,4-dichlorophenyl)-1,3-thiazol-2-amine
CID 704237
2,2,2-trichloro-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 4674763
4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]methyl]benzoic acid
CID 58127866

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid?
The IUPAC name of 4-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid (CID 1483674) is 4-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid?
The canonical SMILES for 4-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid is O=C(O)c1ccc(-c2nc(-c3ccc(Cl)cc3Cl)cs2)cc1.
What is the InChIKey of 4-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid?
The InChIKey is PHLNMNRVMBDTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2NO2S/c17-11-5-6-12(13(18)7-11)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-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid?
4-[4-(2,4-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-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid is sourced from PubChem (CID 1483674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).