2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-oxoacetic acid

C5H3ClN2O3S — CID 87642017

IUPAC2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-oxoacetic acid
SMILESNc1nc(C(=O)C(=O)O)c(Cl)s1
InChIInChI=1S/C5H3ClN2O3S/c6-3-1(2(9)4(10)11)8-5(7)12-3/h(H2,7,8)(H,10,11)
InChIKeyVBKTUUWDDCCECX-UHFFFAOYSA-N
MW206.61 g/mol
LogP0.65
Rot. Bonds2

About 2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-oxoacetic acid

2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-oxoacetic acid (PubChem CID 87642017) has the molecular formula C5H3ClN2O3S and a molecular weight of 206.61 g/mol. Its IUPAC name is 2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-oxoacetic acid
PubChem CID87642017
Molecular FormulaC5H3ClN2O3S
Molecular Weight206.61 g/mol
Exact Mass205.96
IUPAC Name2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-oxoacetic acid
SMILESNc1nc(C(=O)C(=O)O)c(Cl)s1
InChIInChI=1S/C5H3ClN2O3S/c6-3-1(2(9)4(10)11)8-5(7)12-3/h(H2,7,8)(H,10,11)
InChIKeyVBKTUUWDDCCECX-UHFFFAOYSA-N
XLogP0.65
TPSA93.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.61
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-oxoacetic acid?
The IUPAC name of 2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-oxoacetic acid (CID 87642017) is 2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-oxoacetic acid.
What is the SMILES notation for 2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-oxoacetic acid?
The canonical SMILES for 2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-oxoacetic acid is Nc1nc(C(=O)C(=O)O)c(Cl)s1.
What is the InChIKey of 2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-oxoacetic acid?
The InChIKey is VBKTUUWDDCCECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3ClN2O3S/c6-3-1(2(9)4(10)11)8-5(7)12-3/h(H2,7,8)(H,10,11).
What are the key properties of 2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-oxoacetic acid?
2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-oxoacetic acid has a molecular weight of 206.61 g/mol, XLogP of 0.65, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-oxoacetic acid is sourced from PubChem (CID 87642017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).