4-methoxycarbonyl-1,3-thiazole-2-carboxylic acid

C6H5NO4S — CID 84770279

IUPAC4-methoxycarbonyl-1,3-thiazole-2-carboxylic acid
SMILESCOC(=O)c1csc(C(=O)O)n1
InChIInChI=1S/C6H5NO4S/c1-11-6(10)3-2-12-4(7-3)5(8)9/h2H,1H3,(H,8,9)
InChIKeyJLZIDQJBIPXISY-UHFFFAOYSA-N
MW187.18 g/mol
LogP0.63
Rot. Bonds2

About 4-methoxycarbonyl-1,3-thiazole-2-carboxylic acid

4-methoxycarbonyl-1,3-thiazole-2-carboxylic acid (PubChem CID 84770279) has the molecular formula C6H5NO4S and a molecular weight of 187.18 g/mol. Its IUPAC name is 4-methoxycarbonyl-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-methoxycarbonyl-1,3-thiazole-2-carboxylic acid
PubChem CID84770279
Molecular FormulaC6H5NO4S
Molecular Weight187.18 g/mol
Exact Mass186.99
IUPAC Name4-methoxycarbonyl-1,3-thiazole-2-carboxylic acid
SMILESCOC(=O)c1csc(C(=O)O)n1
InChIInChI=1S/C6H5NO4S/c1-11-6(10)3-2-12-4(7-3)5(8)9/h2H,1H3,(H,8,9)
InChIKeyJLZIDQJBIPXISY-UHFFFAOYSA-N
XLogP0.63
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.18
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-methyl-1,3-thiazole-4-carboxylate
CID 14812829
methyl 2-prop-1-ynyl-1,3-thiazole-4-carboxylate
CID 142313715
methyl 2-(chloromethyl)-1,3-thiazole-4-carboxylate
CID 25067319
methyl 2-(sulfanylmethyl)-1,3-thiazole-4-carboxylate
CID 165481836
methyl 2-phenoxy-1,3-thiazole-4-carboxylate
CID 69084587
ethane;methyl 2-prop-1-ynyl-1,3-thiazole-4-carboxylate
CID 142313714
methyl 2-(2-methoxyethyl)-1,3-thiazole-4-carboxylate
CID 115422665
methyl 2-[(1S)-1-hydroxy-2-methylpropyl]-1,3-thiazole-4-carboxylate
CID 10998411
methyl 2-[(1R)-1-hydroxy-2-methylpropyl]-1,3-thiazole-4-carboxylate
CID 11378914
4-bromo-2-methyl-1,3-thiazole;2,4-dibromo-1,3-thiazole;methyl 2-(2-bromoacetyl)-1,3-thiazole-4-carboxylate;methyl 2-methyl-1,3-thiazole-4-carboxylate
CID 158679286
methyl 2-(2,2-dimethylcyclopropyl)-1,3-thiazole-4-carboxylate
CID 107925304
methyl 2-(prop-2-enoylamino)-1,3-thiazole-4-carboxylate
CID 153387484

Frequently Asked Questions

What is the IUPAC name of 4-methoxycarbonyl-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-methoxycarbonyl-1,3-thiazole-2-carboxylic acid (CID 84770279) is 4-methoxycarbonyl-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-methoxycarbonyl-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-methoxycarbonyl-1,3-thiazole-2-carboxylic acid is COC(=O)c1csc(C(=O)O)n1.
What is the InChIKey of 4-methoxycarbonyl-1,3-thiazole-2-carboxylic acid?
The InChIKey is JLZIDQJBIPXISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO4S/c1-11-6(10)3-2-12-4(7-3)5(8)9/h2H,1H3,(H,8,9).
What are the key properties of 4-methoxycarbonyl-1,3-thiazole-2-carboxylic acid?
4-methoxycarbonyl-1,3-thiazole-2-carboxylic acid has a molecular weight of 187.18 g/mol, XLogP of 0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxycarbonyl-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 84770279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).