ethyl 3-[(5-nitro-1,3-thiazol-2-yl)amino]-3-oxopropanoate

C8H9N3O5S — CID 110480880

IUPACethyl 3-[(5-nitro-1,3-thiazol-2-yl)amino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C8H9N3O5S/c1-2-16-7(13)3-5(12)10-8-9-4-6(17-8)11(14)15/h4H,2-3H2,1H3,(H,9,10,12)
InChIKeySCSGRVGXHDDUDM-UHFFFAOYSA-N
MW259.24 g/mol
LogP0.94
Rot. Bonds5

About ethyl 3-[(5-nitro-1,3-thiazol-2-yl)amino]-3-oxopropanoate

ethyl 3-[(5-nitro-1,3-thiazol-2-yl)amino]-3-oxopropanoate (PubChem CID 110480880) has the molecular formula C8H9N3O5S and a molecular weight of 259.24 g/mol. Its IUPAC name is ethyl 3-[(5-nitro-1,3-thiazol-2-yl)amino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[(5-nitro-1,3-thiazol-2-yl)amino]-3-oxopropanoate
PubChem CID110480880
Molecular FormulaC8H9N3O5S
Molecular Weight259.24 g/mol
Exact Mass259.03
IUPAC Nameethyl 3-[(5-nitro-1,3-thiazol-2-yl)amino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C8H9N3O5S/c1-2-16-7(13)3-5(12)10-8-9-4-6(17-8)11(14)15/h4H,2-3H2,1H3,(H,9,10,12)
InChIKeySCSGRVGXHDDUDM-UHFFFAOYSA-N
XLogP0.94
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.24
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 3-[(5-nitro-1,3-thiazol-2-yl)amino]-3-oxopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-ethoxybenzoate
CID 23883710
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
CID 23964601
tributylstannyl 4-[(5-nitro-1,3-thiazol-2-yl)amino]-4-oxobutanoate
CID 139239847
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-(4-methylphenyl)benzoate
CID 23996192
ethyl [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] carbonate
CID 50908054
2,2-dimethyl-N-(5-nitro-1,3-thiazol-2-yl)butanamide
CID 4634913
6-[(5-nitro-1,3-thiazol-2-yl)amino]-6-oxohexanoic acid
CID 15741046
2-(4-nitrophenyl)-N-(5-nitro-1,3-thiazol-2-yl)acetamide
CID 3390048
2-(2-methoxyphenyl)-N-(5-nitro-1,3-thiazol-2-yl)acetamide
CID 3376734
2-ethoxy-6-methyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide
CID 167361920
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3,4-dichlorobenzoate
CID 23847407
(2R)-2-ethyl-N-(5-nitro-1,3-thiazol-2-yl)hexanamide
CID 7260906

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(5-nitro-1,3-thiazol-2-yl)amino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[(5-nitro-1,3-thiazol-2-yl)amino]-3-oxopropanoate (CID 110480880) is ethyl 3-[(5-nitro-1,3-thiazol-2-yl)amino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[(5-nitro-1,3-thiazol-2-yl)amino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[(5-nitro-1,3-thiazol-2-yl)amino]-3-oxopropanoate is CCOC(=O)CC(=O)Nc1ncc([N+](=O)[O-])s1.
What is the InChIKey of ethyl 3-[(5-nitro-1,3-thiazol-2-yl)amino]-3-oxopropanoate?
The InChIKey is SCSGRVGXHDDUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O5S/c1-2-16-7(13)3-5(12)10-8-9-4-6(17-8)11(14)15/h4H,2-3H2,1H3,(H,9,10,12).
What are the key properties of ethyl 3-[(5-nitro-1,3-thiazol-2-yl)amino]-3-oxopropanoate?
ethyl 3-[(5-nitro-1,3-thiazol-2-yl)amino]-3-oxopropanoate has a molecular weight of 259.24 g/mol, XLogP of 0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(5-nitro-1,3-thiazol-2-yl)amino]-3-oxopropanoate is sourced from PubChem (CID 110480880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).