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

C6H5NO4S — CID 117214962

IUPAC4-methoxycarbonyl-1,3-thiazole-5-carboxylic acid
SMILESCOC(=O)c1ncsc1C(=O)O
InChIInChI=1S/C6H5NO4S/c1-11-6(10)3-4(5(8)9)12-2-7-3/h2H,1H3,(H,8,9)
InChIKeyPARUOHBIOSUCMG-UHFFFAOYSA-N
MW187.18 g/mol
LogP0.63
Rot. Bonds2

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

4-methoxycarbonyl-1,3-thiazole-5-carboxylic acid (PubChem CID 117214962) has the molecular formula C6H5NO4S and a molecular weight of 187.18 g/mol. Its IUPAC name is 4-methoxycarbonyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methoxycarbonyl-1,3-thiazole-5-carboxylic acid
PubChem CID117214962
Molecular FormulaC6H5NO4S
Molecular Weight187.18 g/mol
Exact Mass186.99
IUPAC Name4-methoxycarbonyl-1,3-thiazole-5-carboxylic acid
SMILESCOC(=O)c1ncsc1C(=O)O
InChIInChI=1S/C6H5NO4S/c1-11-6(10)3-4(5(8)9)12-2-7-3/h2H,1H3,(H,8,9)
InChIKeyPARUOHBIOSUCMG-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

4-(propan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylic acid
CID 117214967
methyl 5-amino-1,3-thiazole-4-carboxylate
CID 53408092
methyl 5-bromo-1,3-thiazole-4-carboxylate
CID 40787018
4-(ethylcarbamoyl)-1,3-thiazole-5-carboxylic acid
CID 117214964
4-(3-methylphenoxy)carbonyl-1,3-thiazole-5-carboxylic acid
CID 117214938
methyl 5-chlorosulfonyl-1,3-thiazole-4-carboxylate
CID 15077125
methyl 5-benzyl-1,3-thiazole-4-carboxylate
CID 86069782
methyl 5-(furan-2-yl)-1,3-thiazole-4-carboxylate
CID 53271132
methyl 4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 99978957
5-(2-methoxyphenoxy)carbonyl-1,3-thiazole-4-carboxylic acid
CID 117214754
CID 160713620
CID 160713620
methyl 5-(2-methylphenyl)-1,3-thiazole-4-carboxylate
CID 53271159

Frequently Asked Questions

What is the IUPAC name of 4-methoxycarbonyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methoxycarbonyl-1,3-thiazole-5-carboxylic acid (CID 117214962) is 4-methoxycarbonyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methoxycarbonyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methoxycarbonyl-1,3-thiazole-5-carboxylic acid is COC(=O)c1ncsc1C(=O)O.
What is the InChIKey of 4-methoxycarbonyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is PARUOHBIOSUCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO4S/c1-11-6(10)3-4(5(8)9)12-2-7-3/h2H,1H3,(H,8,9).
What are the key properties of 4-methoxycarbonyl-1,3-thiazole-5-carboxylic acid?
4-methoxycarbonyl-1,3-thiazole-5-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-5-carboxylic acid is sourced from PubChem (CID 117214962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).