3-methoxycarbonyl-2-(1,3-thiazol-2-yl)benzoic acid

C12H9NO4S — CID 174307635

IUPAC3-methoxycarbonyl-2-(1,3-thiazol-2-yl)benzoic acid
SMILESCOC(=O)c1cccc(C(=O)O)c1-c1nccs1
InChIInChI=1S/C12H9NO4S/c1-17-12(16)8-4-2-3-7(11(14)15)9(8)10-13-5-6-18-10/h2-6H,1H3,(H,14,15)
InChIKeyDZVKTUSWZOCXAL-UHFFFAOYSA-N
MW263.27 g/mol
LogP2.29
Rot. Bonds3

About 3-methoxycarbonyl-2-(1,3-thiazol-2-yl)benzoic acid

3-methoxycarbonyl-2-(1,3-thiazol-2-yl)benzoic acid (PubChem CID 174307635) has the molecular formula C12H9NO4S and a molecular weight of 263.27 g/mol. Its IUPAC name is 3-methoxycarbonyl-2-(1,3-thiazol-2-yl)benzoic acid.

Molecular Properties

Compound Name3-methoxycarbonyl-2-(1,3-thiazol-2-yl)benzoic acid
PubChem CID174307635
Molecular FormulaC12H9NO4S
Molecular Weight263.27 g/mol
Exact Mass263.03
IUPAC Name3-methoxycarbonyl-2-(1,3-thiazol-2-yl)benzoic acid
SMILESCOC(=O)c1cccc(C(=O)O)c1-c1nccs1
InChIInChI=1S/C12H9NO4S/c1-17-12(16)8-4-2-3-7(11(14)15)9(8)10-13-5-6-18-10/h2-6H,1H3,(H,14,15)
InChIKeyDZVKTUSWZOCXAL-UHFFFAOYSA-N
XLogP2.29
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-propanoyl-2-(1,3-thiazol-2-yl)phenyl]propan-1-one
CID 11459995
2-(1,3-thiazol-2-yl)benzoic acid
CID 19979384
2-(6-chloro-3-pyridinyl)-3-methoxycarbonylbenzoic acid
CID 174456248
2-methoxycarbonylpyridine-3-carboxylic acid;pyridine-2,3-dicarboxylic acid
CID 141229427
5-methoxy-2-(1,3-thiazol-2-yl)benzoic acid
CID 171617965
methyl 2-methylpyridine-3-carboxylate
CID 7015327
2-amino-3-methoxycarbonylbenzoic acid
CID 2794812
methanol;methyl 2-methylpyridine-3-carboxylate
CID 174704345
CID 87392386
CID 87392386
methyl 2-(1-thiophen-2-ylethylamino)pyridine-3-carboxylate
CID 60721902
methyl 6-methyl-3-(1,3-thiazol-2-yl)pyridine-2-carboxylate
CID 59363657
methyl 2-(1,3-thiazol-2-ylmethylsulfamoyl)benzoate
CID 103833481

Frequently Asked Questions

What is the IUPAC name of 3-methoxycarbonyl-2-(1,3-thiazol-2-yl)benzoic acid?
The IUPAC name of 3-methoxycarbonyl-2-(1,3-thiazol-2-yl)benzoic acid (CID 174307635) is 3-methoxycarbonyl-2-(1,3-thiazol-2-yl)benzoic acid.
What is the SMILES notation for 3-methoxycarbonyl-2-(1,3-thiazol-2-yl)benzoic acid?
The canonical SMILES for 3-methoxycarbonyl-2-(1,3-thiazol-2-yl)benzoic acid is COC(=O)c1cccc(C(=O)O)c1-c1nccs1.
What is the InChIKey of 3-methoxycarbonyl-2-(1,3-thiazol-2-yl)benzoic acid?
The InChIKey is DZVKTUSWZOCXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO4S/c1-17-12(16)8-4-2-3-7(11(14)15)9(8)10-13-5-6-18-10/h2-6H,1H3,(H,14,15).
What are the key properties of 3-methoxycarbonyl-2-(1,3-thiazol-2-yl)benzoic acid?
3-methoxycarbonyl-2-(1,3-thiazol-2-yl)benzoic acid has a molecular weight of 263.27 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxycarbonyl-2-(1,3-thiazol-2-yl)benzoic acid is sourced from PubChem (CID 174307635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).