ethyl 4-[(2-amino-4-oxo-1,3-thiazol-5-yl)methyl]benzoate

C13H14N2O3S — CID 4546712

IUPACethyl 4-[(2-amino-4-oxo-1,3-thiazol-5-yl)methyl]benzoate
SMILESCCOC(=O)c1ccc(CC2SC(N)=NC2=O)cc1
InChIInChI=1S/C13H14N2O3S/c1-2-18-12(17)9-5-3-8(4-6-9)7-10-11(16)15-13(14)19-10/h3-6,10H,2,7H2,1H3,(H2,14,15,16)
InChIKeyDKQDNVYOYSRAJL-UHFFFAOYSA-N
MW278.33 g/mol
LogP1.36
Rot. Bonds4

About ethyl 4-[(2-amino-4-oxo-1,3-thiazol-5-yl)methyl]benzoate

ethyl 4-[(2-amino-4-oxo-1,3-thiazol-5-yl)methyl]benzoate (PubChem CID 4546712) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is ethyl 4-[(2-amino-4-oxo-1,3-thiazol-5-yl)methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2-amino-4-oxo-1,3-thiazol-5-yl)methyl]benzoate
PubChem CID4546712
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Nameethyl 4-[(2-amino-4-oxo-1,3-thiazol-5-yl)methyl]benzoate
SMILESCCOC(=O)c1ccc(CC2SC(N)=NC2=O)cc1
InChIInChI=1S/C13H14N2O3S/c1-2-18-12(17)9-5-3-8(4-6-9)7-10-11(16)15-13(14)19-10/h3-6,10H,2,7H2,1H3,(H2,14,15,16)
InChIKeyDKQDNVYOYSRAJL-UHFFFAOYSA-N
XLogP1.36
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[(2-amino-4-oxo-1,3-thiazol-5-yl)methyl]benzoate 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

Methyl 4-[(3-methyl-1,3-thiazol-2-ylidene)carbamoyl]benzoate
CID 8894901
4-[[(4-Oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)thio]methyl]benzoic acid methyl ester
CID 135546884
Methyl 4-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]benzoate
CID 162649627
Methyl 4-(4,5-dihydro-1,3-thiazol-2-ylcarbamoyl)benzoate
CID 22474624
Methyl 4-(((4-amino-6-oxo-1,6-dihydropyrimidin-2-yl)thio)methyl)benzoate
CID 135438731
Methyl 2-((2-amino-4-oxo-4,5-dihydrothiazol-5-yl)methyl)benzoate
CID 4875364
Methyl 4-[(carbamimidoylsulfanyl)methyl]benzoate hydrobromide
CID 2770503
Methyl 4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]benzoate
CID 178315596
methyl 4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]benzoate
CID 1379683
Ethyl 4-[(2-imino-4-oxo-1,3-thiazolidin-5-yl)methyl]benzoate
CID 146674422
Ethyl 2-fluoro-4-(5-methyl-4-oxo-1,3-thiazol-2-yl)benzoate
CID 134999505
Ethyl 2-(carbamimidoylsulfanylmethyl)benzoate
CID 2826299

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-amino-4-oxo-1,3-thiazol-5-yl)methyl]benzoate?
The IUPAC name of ethyl 4-[(2-amino-4-oxo-1,3-thiazol-5-yl)methyl]benzoate (CID 4546712) is ethyl 4-[(2-amino-4-oxo-1,3-thiazol-5-yl)methyl]benzoate.
What is the SMILES notation for ethyl 4-[(2-amino-4-oxo-1,3-thiazol-5-yl)methyl]benzoate?
The canonical SMILES for ethyl 4-[(2-amino-4-oxo-1,3-thiazol-5-yl)methyl]benzoate is CCOC(=O)c1ccc(CC2SC(N)=NC2=O)cc1.
What is the InChIKey of ethyl 4-[(2-amino-4-oxo-1,3-thiazol-5-yl)methyl]benzoate?
The InChIKey is DKQDNVYOYSRAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-2-18-12(17)9-5-3-8(4-6-9)7-10-11(16)15-13(14)19-10/h3-6,10H,2,7H2,1H3,(H2,14,15,16).
What are the key properties of ethyl 4-[(2-amino-4-oxo-1,3-thiazol-5-yl)methyl]benzoate?
ethyl 4-[(2-amino-4-oxo-1,3-thiazol-5-yl)methyl]benzoate has a molecular weight of 278.33 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-amino-4-oxo-1,3-thiazol-5-yl)methyl]benzoate is sourced from PubChem (CID 4546712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).