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

C5H3ClN2O3S — CID 174893815

IUPAC3-carbamoyl-4-chloro-1,2-thiazole-5-carboxylic acid
SMILESNC(=O)c1nsc(C(=O)O)c1Cl
InChIInChI=1S/C5H3ClN2O3S/c6-1-2(4(7)9)8-12-3(1)5(10)11/h(H2,7,9)(H,10,11)
InChIKeyREIOUOVGYLXGPN-UHFFFAOYSA-N
MW206.61 g/mol
LogP0.59
Rot. Bonds2

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

3-carbamoyl-4-chloro-1,2-thiazole-5-carboxylic acid (PubChem CID 174893815) has the molecular formula C5H3ClN2O3S and a molecular weight of 206.61 g/mol. Its IUPAC name is 3-carbamoyl-4-chloro-1,2-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name3-carbamoyl-4-chloro-1,2-thiazole-5-carboxylic acid
PubChem CID174893815
Molecular FormulaC5H3ClN2O3S
Molecular Weight206.61 g/mol
Exact Mass205.96
IUPAC Name3-carbamoyl-4-chloro-1,2-thiazole-5-carboxylic acid
SMILESNC(=O)c1nsc(C(=O)O)c1Cl
InChIInChI=1S/C5H3ClN2O3S/c6-1-2(4(7)9)8-12-3(1)5(10)11/h(H2,7,9)(H,10,11)
InChIKeyREIOUOVGYLXGPN-UHFFFAOYSA-N
XLogP0.59
TPSA93.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.61
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-carbamoyl-4-chloro-1,2-thiazole-5-carboxylic acid?
The IUPAC name of 3-carbamoyl-4-chloro-1,2-thiazole-5-carboxylic acid (CID 174893815) is 3-carbamoyl-4-chloro-1,2-thiazole-5-carboxylic acid.
What is the SMILES notation for 3-carbamoyl-4-chloro-1,2-thiazole-5-carboxylic acid?
The canonical SMILES for 3-carbamoyl-4-chloro-1,2-thiazole-5-carboxylic acid is NC(=O)c1nsc(C(=O)O)c1Cl.
What is the InChIKey of 3-carbamoyl-4-chloro-1,2-thiazole-5-carboxylic acid?
The InChIKey is REIOUOVGYLXGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3ClN2O3S/c6-1-2(4(7)9)8-12-3(1)5(10)11/h(H2,7,9)(H,10,11).
What are the key properties of 3-carbamoyl-4-chloro-1,2-thiazole-5-carboxylic acid?
3-carbamoyl-4-chloro-1,2-thiazole-5-carboxylic acid has a molecular weight of 206.61 g/mol, XLogP of 0.59, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamoyl-4-chloro-1,2-thiazole-5-carboxylic acid is sourced from PubChem (CID 174893815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).