ethyl 3-(4-formamido-2-methylsulfanyl-1,3-thiazol-5-yl)-3-oxopropanoate

C10H12N2O4S2 — CID 13297629

IUPACethyl 3-(4-formamido-2-methylsulfanyl-1,3-thiazol-5-yl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1sc(SC)nc1NC=O
InChIInChI=1S/C10H12N2O4S2/c1-3-16-7(15)4-6(14)8-9(11-5-13)12-10(17-2)18-8/h5H,3-4H2,1-2H3,(H,11,13)
InChIKeyITGWVPKSNRPNHC-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.57
Rot. Bonds7

About ethyl 3-(4-formamido-2-methylsulfanyl-1,3-thiazol-5-yl)-3-oxopropanoate

ethyl 3-(4-formamido-2-methylsulfanyl-1,3-thiazol-5-yl)-3-oxopropanoate (PubChem CID 13297629) has the molecular formula C10H12N2O4S2 and a molecular weight of 288.35 g/mol. Its IUPAC name is ethyl 3-(4-formamido-2-methylsulfanyl-1,3-thiazol-5-yl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(4-formamido-2-methylsulfanyl-1,3-thiazol-5-yl)-3-oxopropanoate
PubChem CID13297629
Molecular FormulaC10H12N2O4S2
Molecular Weight288.35 g/mol
Exact Mass288.02
IUPAC Nameethyl 3-(4-formamido-2-methylsulfanyl-1,3-thiazol-5-yl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1sc(SC)nc1NC=O
InChIInChI=1S/C10H12N2O4S2/c1-3-16-7(15)4-6(14)8-9(11-5-13)12-10(17-2)18-8/h5H,3-4H2,1-2H3,(H,11,13)
InChIKeyITGWVPKSNRPNHC-UHFFFAOYSA-N
XLogP1.57
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 3-(4-formamido-2-methylsulfanyl-1,3-thiazol-5-yl)-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

ethyl 3-(5-cyano-4-methyl-2-methylsulfanylthiophen-3-yl)-3-oxopropanoate
CID 139887537
ethyl 2-methylsulfanyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 13441328
ethyl 3-(5-bromo-3-ethylthiophen-2-yl)-3-oxopropanoate
CID 70943327
ethyl 3-(6-methoxy-1,3-benzothiazol-2-yl)-3-oxopropanoate
CID 22059303
ethyl 3-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-3-oxopropanoate
CID 11086989
ethyl 2-methylsulfanyl-4-[(triphenyl-λ5-phosphanylidene)amino]-1,3-thiazole-5-carboxylate
CID 10896100
ethyl 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]-4-oxobutanoate
CID 26850848
diethyl propanedioate;titanium
CID 174779178
ethyl 3-(2-methylsulfanyl-4-pyridinyl)-3-oxopropanoate
CID 169291384
diethyl propanedioate;ethane
CID 123991095
ethane;ethyl 4-[[(4E)-4-ethenyl-3-methylhepta-4,6-dien-3-yl]carbamoyl]-2-methylsulfanyl-1,3-thiazole-5-carboxylate
CID 143277584
methyl 5-(3-ethoxy-3-oxopropanoyl)-2-(ethylamino)-4-methylthiophene-3-carboxylate
CID 11702382

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-formamido-2-methylsulfanyl-1,3-thiazol-5-yl)-3-oxopropanoate?
The IUPAC name of ethyl 3-(4-formamido-2-methylsulfanyl-1,3-thiazol-5-yl)-3-oxopropanoate (CID 13297629) is ethyl 3-(4-formamido-2-methylsulfanyl-1,3-thiazol-5-yl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(4-formamido-2-methylsulfanyl-1,3-thiazol-5-yl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(4-formamido-2-methylsulfanyl-1,3-thiazol-5-yl)-3-oxopropanoate is CCOC(=O)CC(=O)c1sc(SC)nc1NC=O.
What is the InChIKey of ethyl 3-(4-formamido-2-methylsulfanyl-1,3-thiazol-5-yl)-3-oxopropanoate?
The InChIKey is ITGWVPKSNRPNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4S2/c1-3-16-7(15)4-6(14)8-9(11-5-13)12-10(17-2)18-8/h5H,3-4H2,1-2H3,(H,11,13).
What are the key properties of ethyl 3-(4-formamido-2-methylsulfanyl-1,3-thiazol-5-yl)-3-oxopropanoate?
ethyl 3-(4-formamido-2-methylsulfanyl-1,3-thiazol-5-yl)-3-oxopropanoate has a molecular weight of 288.35 g/mol, XLogP of 1.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-formamido-2-methylsulfanyl-1,3-thiazol-5-yl)-3-oxopropanoate is sourced from PubChem (CID 13297629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).