4-chloro-3-[(4-methoxyphenyl)methyl]-1,2-thiazole-5-carboxylic acid

C12H10ClNO3S — CID 57313489

IUPAC4-chloro-3-[(4-methoxyphenyl)methyl]-1,2-thiazole-5-carboxylic acid
SMILESCOc1ccc(Cc2nsc(C(=O)O)c2Cl)cc1
InChIInChI=1S/C12H10ClNO3S/c1-17-8-4-2-7(3-5-8)6-9-10(13)11(12(15)16)18-14-9/h2-5H,6H2,1H3,(H,15,16)
InChIKeyMLKPEMXPMQXAGH-UHFFFAOYSA-N
MW283.74 g/mol
LogP3.09
Rot. Bonds4

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

4-chloro-3-[(4-methoxyphenyl)methyl]-1,2-thiazole-5-carboxylic acid (PubChem CID 57313489) has the molecular formula C12H10ClNO3S and a molecular weight of 283.74 g/mol. Its IUPAC name is 4-chloro-3-[(4-methoxyphenyl)methyl]-1,2-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-chloro-3-[(4-methoxyphenyl)methyl]-1,2-thiazole-5-carboxylic acid
PubChem CID57313489
Molecular FormulaC12H10ClNO3S
Molecular Weight283.74 g/mol
Exact Mass283.01
IUPAC Name4-chloro-3-[(4-methoxyphenyl)methyl]-1,2-thiazole-5-carboxylic acid
SMILESCOc1ccc(Cc2nsc(C(=O)O)c2Cl)cc1
InChIInChI=1S/C12H10ClNO3S/c1-17-8-4-2-7(3-5-8)6-9-10(13)11(12(15)16)18-14-9/h2-5H,6H2,1H3,(H,15,16)
InChIKeyMLKPEMXPMQXAGH-UHFFFAOYSA-N
XLogP3.09
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.74
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-methoxyphenyl)methyl]-1,2-oxazole-4-carboxylic acid
CID 91211734
4-[(4-methoxyphenyl)methyl]-1,3-oxazole-5-carboxylic acid
CID 96598289
2-[4-chloro-3-[(4-methoxyphenyl)methyl]pyrazol-1-yl]acetic acid
CID 57115089
5-chloro-2-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxylic acid
CID 82168616
4-[(4-methoxyphenoxy)methyl]thiadiazole-5-carboxylic acid
CID 117214385
4-(4-methoxyphenyl)thiadiazole-5-carboxylic acid
CID 28948361
4-[(4-butoxyphenyl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid;ethane
CID 143933460
4-benzyl-2-(2-methoxyethyl)-1,3-thiazole-5-carboxylic acid
CID 82226825
4-[(4-chlorophenyl)methyl]-2-propyl-1,3-thiazole-5-carboxylic acid
CID 82226937
3,4-dimethoxy-2-[(4-methoxyphenyl)methyl]benzoic acid
CID 11289635
2-[2-[(4-methoxyphenyl)methyl]phenyl]acetic acid
CID 12743493
4-[(3-methoxyphenyl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid
CID 82485941

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(4-methoxyphenyl)methyl]-1,2-thiazole-5-carboxylic acid?
The IUPAC name of 4-chloro-3-[(4-methoxyphenyl)methyl]-1,2-thiazole-5-carboxylic acid (CID 57313489) is 4-chloro-3-[(4-methoxyphenyl)methyl]-1,2-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-chloro-3-[(4-methoxyphenyl)methyl]-1,2-thiazole-5-carboxylic acid?
The canonical SMILES for 4-chloro-3-[(4-methoxyphenyl)methyl]-1,2-thiazole-5-carboxylic acid is COc1ccc(Cc2nsc(C(=O)O)c2Cl)cc1.
What is the InChIKey of 4-chloro-3-[(4-methoxyphenyl)methyl]-1,2-thiazole-5-carboxylic acid?
The InChIKey is MLKPEMXPMQXAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO3S/c1-17-8-4-2-7(3-5-8)6-9-10(13)11(12(15)16)18-14-9/h2-5H,6H2,1H3,(H,15,16).
What are the key properties of 4-chloro-3-[(4-methoxyphenyl)methyl]-1,2-thiazole-5-carboxylic acid?
4-chloro-3-[(4-methoxyphenyl)methyl]-1,2-thiazole-5-carboxylic acid has a molecular weight of 283.74 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(4-methoxyphenyl)methyl]-1,2-thiazole-5-carboxylic acid is sourced from PubChem (CID 57313489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).