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

C6H4ClNO4S — CID 84788297

IUPAC5-chloro-2-methoxycarbonyl-1,3-thiazole-4-carboxylic acid
SMILESCOC(=O)c1nc(C(=O)O)c(Cl)s1
InChIInChI=1S/C6H4ClNO4S/c1-12-6(11)4-8-2(5(9)10)3(7)13-4/h1H3,(H,9,10)
InChIKeyJQRAZILCUKUFJE-UHFFFAOYSA-N
MW221.62 g/mol
LogP1.28
Rot. Bonds2

About 5-chloro-2-methoxycarbonyl-1,3-thiazole-4-carboxylic acid

5-chloro-2-methoxycarbonyl-1,3-thiazole-4-carboxylic acid (PubChem CID 84788297) has the molecular formula C6H4ClNO4S and a molecular weight of 221.62 g/mol. Its IUPAC name is 5-chloro-2-methoxycarbonyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-chloro-2-methoxycarbonyl-1,3-thiazole-4-carboxylic acid
PubChem CID84788297
Molecular FormulaC6H4ClNO4S
Molecular Weight221.62 g/mol
Exact Mass220.95
IUPAC Name5-chloro-2-methoxycarbonyl-1,3-thiazole-4-carboxylic acid
SMILESCOC(=O)c1nc(C(=O)O)c(Cl)s1
InChIInChI=1S/C6H4ClNO4S/c1-12-6(11)4-8-2(5(9)10)3(7)13-4/h1H3,(H,9,10)
InChIKeyJQRAZILCUKUFJE-UHFFFAOYSA-N
XLogP1.28
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.62
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,6-dichloro-5-methoxycarbonylpyrimidine-4-carboxylic acid
CID 166072347
methyl 5-chloro-[1,3]thiazolo[5,4-b]pyridine-2-carboxylate
CID 130055645
4-methoxycarbonyl-1,3-thiazole-2-carboxylic acid
CID 84770279
methyl 4-chloro-6-methyl-[1,3]thiazolo[4,5-c]pyridine-2-carboxylate
CID 76850497
3-chloro-5-methoxycarbonyl-6-methylpyridine-2-carboxylic acid
CID 162377384
dimethyl 4-(trifluoromethyl)-1,3-thiazole-2,5-dicarboxylate
CID 131859626
6-methoxycarbonyl-1,3,5-triazine-2,4-dicarboxylic acid
CID 68537450
5-methoxycarbonyl-2H-triazole-4-carboxylic acid
CID 12998517
methyl 3-amino-4,5,6-trichloropyridine-2-carboxylate
CID 86668297
dimethyl 2-chloro-1-methylimidazole-4,5-dicarboxylate
CID 71279168
methyl 2,5-dichloro-1,3-oxazole-4-carboxylate
CID 83680359
3-methoxycarbonyl-6-methylpyrazine-2-carboxylic acid
CID 18668118

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxycarbonyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-chloro-2-methoxycarbonyl-1,3-thiazole-4-carboxylic acid (CID 84788297) is 5-chloro-2-methoxycarbonyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-chloro-2-methoxycarbonyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-chloro-2-methoxycarbonyl-1,3-thiazole-4-carboxylic acid is COC(=O)c1nc(C(=O)O)c(Cl)s1.
What is the InChIKey of 5-chloro-2-methoxycarbonyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is JQRAZILCUKUFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClNO4S/c1-12-6(11)4-8-2(5(9)10)3(7)13-4/h1H3,(H,9,10).
What are the key properties of 5-chloro-2-methoxycarbonyl-1,3-thiazole-4-carboxylic acid?
5-chloro-2-methoxycarbonyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 221.62 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxycarbonyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 84788297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).