ethyl 2-[(2-acetylsulfanylacetyl)amino]-1,3-thiazole-4-carboxylate

C10H12N2O4S2 — CID 16949115

IUPACethyl 2-[(2-acetylsulfanylacetyl)amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)CSC(C)=O)n1
InChIInChI=1S/C10H12N2O4S2/c1-3-16-9(15)7-4-18-10(11-7)12-8(14)5-17-6(2)13/h4H,3,5H2,1-2H3,(H,11,12,14)
InChIKeyLVXOMBZERGSMCY-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.54
Rot. Bonds5

About ethyl 2-[(2-acetylsulfanylacetyl)amino]-1,3-thiazole-4-carboxylate

ethyl 2-[(2-acetylsulfanylacetyl)amino]-1,3-thiazole-4-carboxylate (PubChem CID 16949115) has the molecular formula C10H12N2O4S2 and a molecular weight of 288.35 g/mol. Its IUPAC name is ethyl 2-[(2-acetylsulfanylacetyl)amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-acetylsulfanylacetyl)amino]-1,3-thiazole-4-carboxylate
PubChem CID16949115
Molecular FormulaC10H12N2O4S2
Molecular Weight288.35 g/mol
Exact Mass288.02
IUPAC Nameethyl 2-[(2-acetylsulfanylacetyl)amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)CSC(C)=O)n1
InChIInChI=1S/C10H12N2O4S2/c1-3-16-9(15)7-4-18-10(11-7)12-8(14)5-17-6(2)13/h4H,3,5H2,1-2H3,(H,11,12,14)
InChIKeyLVXOMBZERGSMCY-UHFFFAOYSA-N
XLogP1.54
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-acetylsulfanylacetyl)amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[(2-acetylsulfanylacetyl)amino]-1,3-thiazole-4-carboxylate (CID 16949115) is ethyl 2-[(2-acetylsulfanylacetyl)amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(2-acetylsulfanylacetyl)amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(2-acetylsulfanylacetyl)amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(NC(=O)CSC(C)=O)n1.
What is the InChIKey of ethyl 2-[(2-acetylsulfanylacetyl)amino]-1,3-thiazole-4-carboxylate?
The InChIKey is LVXOMBZERGSMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4S2/c1-3-16-9(15)7-4-18-10(11-7)12-8(14)5-17-6(2)13/h4H,3,5H2,1-2H3,(H,11,12,14).
What are the key properties of ethyl 2-[(2-acetylsulfanylacetyl)amino]-1,3-thiazole-4-carboxylate?
ethyl 2-[(2-acetylsulfanylacetyl)amino]-1,3-thiazole-4-carboxylate has a molecular weight of 288.35 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-acetylsulfanylacetyl)amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 16949115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).