4-(4-chlorophenyl)-1,3-thiazole-2,5-dicarboxylic acid

C11H6ClNO4S — CID 118611364

IUPAC4-(4-chlorophenyl)-1,3-thiazole-2,5-dicarboxylic acid
SMILESO=C(O)c1nc(-c2ccc(Cl)cc2)c(C(=O)O)s1
InChIInChI=1S/C11H6ClNO4S/c12-6-3-1-5(2-4-6)7-8(10(14)15)18-9(13-7)11(16)17/h1-4H,(H,14,15)(H,16,17)
InChIKeyVXIVUMHAJSWJJI-UHFFFAOYSA-N
MW283.69 g/mol
LogP2.86
Rot. Bonds3

About 4-(4-chlorophenyl)-1,3-thiazole-2,5-dicarboxylic acid

4-(4-chlorophenyl)-1,3-thiazole-2,5-dicarboxylic acid (PubChem CID 118611364) has the molecular formula C11H6ClNO4S and a molecular weight of 283.69 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-1,3-thiazole-2,5-dicarboxylic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-1,3-thiazole-2,5-dicarboxylic acid
PubChem CID118611364
Molecular FormulaC11H6ClNO4S
Molecular Weight283.69 g/mol
Exact Mass282.97
IUPAC Name4-(4-chlorophenyl)-1,3-thiazole-2,5-dicarboxylic acid
SMILESO=C(O)c1nc(-c2ccc(Cl)cc2)c(C(=O)O)s1
InChIInChI=1S/C11H6ClNO4S/c12-6-3-1-5(2-4-6)7-8(10(14)15)18-9(13-7)11(16)17/h1-4H,(H,14,15)(H,16,17)
InChIKeyVXIVUMHAJSWJJI-UHFFFAOYSA-N
XLogP2.86
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.69
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-chlorophenyl)-2-(4-fluorophenyl)-1,3-thiazole-5-carboxylic acid
CID 131954936
sodium;4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-1,3-thiazole-2-carboxylic acid;hydroxide
CID 142929209
2-[(4-chlorophenyl)methyl]-4-phenyl-1,3-thiazole-5-carboxylic acid
CID 71148060
5-methyl-4-(4-methylphenyl)-1,3-thiazole-2-carboxylic acid
CID 79023710
2-(4-hydroxyphenyl)-4-phenyl-1,3-thiazole-5-carboxylic acid
CID 136889078
2,4-bis(3,4,5-trichlorophenyl)-1,3-thiazole-5-carboxylic acid
CID 134617786
2-methyl-4-(4-phenylphenyl)-1,3-thiazole-5-carboxylic acid
CID 95495373
2-[4,5-bis(4-chlorophenyl)-1,3-thiazol-2-yl]-2-sulfanylacetic acid
CID 54436088
4-(bromomethyl)-2-(4-chlorophenyl)-1,3-thiazole-5-carboxylic acid
CID 58387723
2-iodo-4-phenyl-1,3-thiazole-5-carboxylic acid
CID 58016057
5-(4-chlorophenyl)-6-(4-methylphenyl)pyrazine-2,3-dicarboxylic acid
CID 69141126
4-(4-bromophenyl)-2-phenyl-1,3-thiazole-5-carboxylic acid
CID 131954927

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-1,3-thiazole-2,5-dicarboxylic acid?
The IUPAC name of 4-(4-chlorophenyl)-1,3-thiazole-2,5-dicarboxylic acid (CID 118611364) is 4-(4-chlorophenyl)-1,3-thiazole-2,5-dicarboxylic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-1,3-thiazole-2,5-dicarboxylic acid?
The canonical SMILES for 4-(4-chlorophenyl)-1,3-thiazole-2,5-dicarboxylic acid is O=C(O)c1nc(-c2ccc(Cl)cc2)c(C(=O)O)s1.
What is the InChIKey of 4-(4-chlorophenyl)-1,3-thiazole-2,5-dicarboxylic acid?
The InChIKey is VXIVUMHAJSWJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClNO4S/c12-6-3-1-5(2-4-6)7-8(10(14)15)18-9(13-7)11(16)17/h1-4H,(H,14,15)(H,16,17).
What are the key properties of 4-(4-chlorophenyl)-1,3-thiazole-2,5-dicarboxylic acid?
4-(4-chlorophenyl)-1,3-thiazole-2,5-dicarboxylic acid has a molecular weight of 283.69 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-1,3-thiazole-2,5-dicarboxylic acid is sourced from PubChem (CID 118611364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).