2-[5-chloro-2-(methylamino)-1,3-thiazol-4-yl]-2-oxoacetic acid

C6H5ClN2O3S — CID 89175245

IUPAC2-[5-chloro-2-(methylamino)-1,3-thiazol-4-yl]-2-oxoacetic acid
SMILESCNc1nc(C(=O)C(=O)O)c(Cl)s1
InChIInChI=1S/C6H5ClN2O3S/c1-8-6-9-2(4(7)13-6)3(10)5(11)12/h1H3,(H,8,9)(H,11,12)
InChIKeyDZSBQBUUGDATEH-UHFFFAOYSA-N
MW220.64 g/mol
LogP1.11
Rot. Bonds3

About 2-[5-chloro-2-(methylamino)-1,3-thiazol-4-yl]-2-oxoacetic acid

2-[5-chloro-2-(methylamino)-1,3-thiazol-4-yl]-2-oxoacetic acid (PubChem CID 89175245) has the molecular formula C6H5ClN2O3S and a molecular weight of 220.64 g/mol. Its IUPAC name is 2-[5-chloro-2-(methylamino)-1,3-thiazol-4-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[5-chloro-2-(methylamino)-1,3-thiazol-4-yl]-2-oxoacetic acid
PubChem CID89175245
Molecular FormulaC6H5ClN2O3S
Molecular Weight220.64 g/mol
Exact Mass219.97
IUPAC Name2-[5-chloro-2-(methylamino)-1,3-thiazol-4-yl]-2-oxoacetic acid
SMILESCNc1nc(C(=O)C(=O)O)c(Cl)s1
InChIInChI=1S/C6H5ClN2O3S/c1-8-6-9-2(4(7)13-6)3(10)5(11)12/h1H3,(H,8,9)(H,11,12)
InChIKeyDZSBQBUUGDATEH-UHFFFAOYSA-N
XLogP1.11
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.64
LogP ≤ 51.11
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-[5-chloro-2-(methylamino)-1,3-thiazol-4-yl]-2-oxoacetic acid?
The IUPAC name of 2-[5-chloro-2-(methylamino)-1,3-thiazol-4-yl]-2-oxoacetic acid (CID 89175245) is 2-[5-chloro-2-(methylamino)-1,3-thiazol-4-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[5-chloro-2-(methylamino)-1,3-thiazol-4-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[5-chloro-2-(methylamino)-1,3-thiazol-4-yl]-2-oxoacetic acid is CNc1nc(C(=O)C(=O)O)c(Cl)s1.
What is the InChIKey of 2-[5-chloro-2-(methylamino)-1,3-thiazol-4-yl]-2-oxoacetic acid?
The InChIKey is DZSBQBUUGDATEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClN2O3S/c1-8-6-9-2(4(7)13-6)3(10)5(11)12/h1H3,(H,8,9)(H,11,12).
What are the key properties of 2-[5-chloro-2-(methylamino)-1,3-thiazol-4-yl]-2-oxoacetic acid?
2-[5-chloro-2-(methylamino)-1,3-thiazol-4-yl]-2-oxoacetic acid has a molecular weight of 220.64 g/mol, XLogP of 1.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-(methylamino)-1,3-thiazol-4-yl]-2-oxoacetic acid is sourced from PubChem (CID 89175245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).