4-[(4-chlorophenyl)methyl]-2-propyl-1,3-thiazole-5-carboxylic acid

C14H14ClNO2S — CID 82226937

IUPAC4-[(4-chlorophenyl)methyl]-2-propyl-1,3-thiazole-5-carboxylic acid
SMILESCCCc1nc(Cc2ccc(Cl)cc2)c(C(=O)O)s1
InChIInChI=1S/C14H14ClNO2S/c1-2-3-12-16-11(13(19-12)14(17)18)8-9-4-6-10(15)7-5-9/h4-7H,2-3,8H2,1H3,(H,17,18)
InChIKeyXBRWBHNKWOVILM-UHFFFAOYSA-N
MW295.79 g/mol
LogP4.04
Rot. Bonds5

About 4-[(4-chlorophenyl)methyl]-2-propyl-1,3-thiazole-5-carboxylic acid

4-[(4-chlorophenyl)methyl]-2-propyl-1,3-thiazole-5-carboxylic acid (PubChem CID 82226937) has the molecular formula C14H14ClNO2S and a molecular weight of 295.79 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-2-propyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-2-propyl-1,3-thiazole-5-carboxylic acid
PubChem CID82226937
Molecular FormulaC14H14ClNO2S
Molecular Weight295.79 g/mol
Exact Mass295.04
IUPAC Name4-[(4-chlorophenyl)methyl]-2-propyl-1,3-thiazole-5-carboxylic acid
SMILESCCCc1nc(Cc2ccc(Cl)cc2)c(C(=O)O)s1
InChIInChI=1S/C14H14ClNO2S/c1-2-3-12-16-11(13(19-12)14(17)18)8-9-4-6-10(15)7-5-9/h4-7H,2-3,8H2,1H3,(H,17,18)
InChIKeyXBRWBHNKWOVILM-UHFFFAOYSA-N
XLogP4.04
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.79
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-methylphenyl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid
CID 82154835
4-benzyl-2-(2-methoxyethyl)-1,3-thiazole-5-carboxylic acid
CID 82226825
2-[(4-chlorophenyl)methyl]-4-propyl-1,3-thiazole-5-carbohydrazide
CID 82431516
2-[(3,4-dimethylphenyl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid
CID 114359522
2-[(3-chloro-4-methoxyphenyl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid
CID 82154226
4-ethyl-2-[2-(4-methylphenyl)ethyl]-1,3-thiazole-5-carboxylic acid
CID 83971326
2-[(4-chlorophenyl)methyl]-4-ethyl-1,3-thiazole-5-carbohydrazide
CID 82428450
2-[(4-chlorophenyl)sulfanylmethyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 113459181
4-[(4-chlorophenyl)methyl]-2-(2-chloro-4-pyridinyl)-1,3-thiazole-5-carboxylic acid
CID 86667472
2-[(4-chlorophenyl)methyl]-4-phenyl-1,3-thiazole-5-carboxylic acid
CID 71148060
2-[2-[(4-chlorophenyl)methyl]-4-propyl-1,3-thiazol-5-yl]propan-2-ol
CID 82431512
2-[(3-carboxyphenyl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid
CID 82154844

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-2-propyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-2-propyl-1,3-thiazole-5-carboxylic acid (CID 82226937) is 4-[(4-chlorophenyl)methyl]-2-propyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-2-propyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-2-propyl-1,3-thiazole-5-carboxylic acid is CCCc1nc(Cc2ccc(Cl)cc2)c(C(=O)O)s1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-2-propyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is XBRWBHNKWOVILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO2S/c1-2-3-12-16-11(13(19-12)14(17)18)8-9-4-6-10(15)7-5-9/h4-7H,2-3,8H2,1H3,(H,17,18).
What are the key properties of 4-[(4-chlorophenyl)methyl]-2-propyl-1,3-thiazole-5-carboxylic acid?
4-[(4-chlorophenyl)methyl]-2-propyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 295.79 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-2-propyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 82226937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).