methyl 2-[(5-chloro-1,3-thiazol-2-yl)amino]-2-oxoacetate

C6H5ClN2O3S — CID 45117893

IUPACmethyl 2-[(5-chloro-1,3-thiazol-2-yl)amino]-2-oxoacetate
SMILESCOC(=O)C(=O)Nc1ncc(Cl)s1
InChIInChI=1S/C6H5ClN2O3S/c1-12-5(11)4(10)9-6-8-2-3(7)13-6/h2H,1H3,(H,8,9,10)
InChIKeyTZGVXHPEPWKAIH-UHFFFAOYSA-N
MW220.64 g/mol
LogP0.91
Rot. Bonds1

About methyl 2-[(5-chloro-1,3-thiazol-2-yl)amino]-2-oxoacetate

methyl 2-[(5-chloro-1,3-thiazol-2-yl)amino]-2-oxoacetate (PubChem CID 45117893) has the molecular formula C6H5ClN2O3S and a molecular weight of 220.64 g/mol. Its IUPAC name is methyl 2-[(5-chloro-1,3-thiazol-2-yl)amino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[(5-chloro-1,3-thiazol-2-yl)amino]-2-oxoacetate
PubChem CID45117893
Molecular FormulaC6H5ClN2O3S
Molecular Weight220.64 g/mol
Exact Mass219.97
IUPAC Namemethyl 2-[(5-chloro-1,3-thiazol-2-yl)amino]-2-oxoacetate
SMILESCOC(=O)C(=O)Nc1ncc(Cl)s1
InChIInChI=1S/C6H5ClN2O3S/c1-12-5(11)4(10)9-6-8-2-3(7)13-6/h2H,1H3,(H,8,9,10)
InChIKeyTZGVXHPEPWKAIH-UHFFFAOYSA-N
XLogP0.91
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.64
LogP ≤ 50.91
H-Bond Donors ≤ 51
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 methyl 2-[(5-chloro-1,3-thiazol-2-yl)amino]-2-oxoacetate?
The IUPAC name of methyl 2-[(5-chloro-1,3-thiazol-2-yl)amino]-2-oxoacetate (CID 45117893) is methyl 2-[(5-chloro-1,3-thiazol-2-yl)amino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[(5-chloro-1,3-thiazol-2-yl)amino]-2-oxoacetate?
The canonical SMILES for methyl 2-[(5-chloro-1,3-thiazol-2-yl)amino]-2-oxoacetate is COC(=O)C(=O)Nc1ncc(Cl)s1.
What is the InChIKey of methyl 2-[(5-chloro-1,3-thiazol-2-yl)amino]-2-oxoacetate?
The InChIKey is TZGVXHPEPWKAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClN2O3S/c1-12-5(11)4(10)9-6-8-2-3(7)13-6/h2H,1H3,(H,8,9,10).
What are the key properties of methyl 2-[(5-chloro-1,3-thiazol-2-yl)amino]-2-oxoacetate?
methyl 2-[(5-chloro-1,3-thiazol-2-yl)amino]-2-oxoacetate has a molecular weight of 220.64 g/mol, XLogP of 0.91, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-chloro-1,3-thiazol-2-yl)amino]-2-oxoacetate is sourced from PubChem (CID 45117893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).