ethyl 2-(3-phenylsulfanylpropanoylamino)-1,3-thiazole-4-carboxylate

C15H16N2O3S2 — CID 4611105

IUPACethyl 2-(3-phenylsulfanylpropanoylamino)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)CCSc2ccccc2)n1
InChIInChI=1S/C15H16N2O3S2/c1-2-20-14(19)12-10-22-15(16-12)17-13(18)8-9-21-11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3,(H,16,17,18)
InChIKeyKKNPABVSTLLRGK-UHFFFAOYSA-N
MW336.44 g/mol
LogP3.44
Rot. Bonds7

About ethyl 2-(3-phenylsulfanylpropanoylamino)-1,3-thiazole-4-carboxylate

ethyl 2-(3-phenylsulfanylpropanoylamino)-1,3-thiazole-4-carboxylate (PubChem CID 4611105) has the molecular formula C15H16N2O3S2 and a molecular weight of 336.44 g/mol. Its IUPAC name is ethyl 2-(3-phenylsulfanylpropanoylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-phenylsulfanylpropanoylamino)-1,3-thiazole-4-carboxylate
PubChem CID4611105
Molecular FormulaC15H16N2O3S2
Molecular Weight336.44 g/mol
Exact Mass336.06
IUPAC Nameethyl 2-(3-phenylsulfanylpropanoylamino)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)CCSc2ccccc2)n1
InChIInChI=1S/C15H16N2O3S2/c1-2-20-14(19)12-10-22-15(16-12)17-13(18)8-9-21-11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3,(H,16,17,18)
InChIKeyKKNPABVSTLLRGK-UHFFFAOYSA-N
XLogP3.44
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-(3-phenylsulfanylpropanoylamino)-1,3-thiazole-4-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-phenylsulfanylpropanoylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(3-phenylsulfanylpropanoylamino)-1,3-thiazole-4-carboxylate (CID 4611105) is ethyl 2-(3-phenylsulfanylpropanoylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(3-phenylsulfanylpropanoylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(3-phenylsulfanylpropanoylamino)-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(NC(=O)CCSc2ccccc2)n1.
What is the InChIKey of ethyl 2-(3-phenylsulfanylpropanoylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is KKNPABVSTLLRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S2/c1-2-20-14(19)12-10-22-15(16-12)17-13(18)8-9-21-11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3,(H,16,17,18).
What are the key properties of ethyl 2-(3-phenylsulfanylpropanoylamino)-1,3-thiazole-4-carboxylate?
ethyl 2-(3-phenylsulfanylpropanoylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 336.44 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-phenylsulfanylpropanoylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 4611105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).