ethyl 2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-1,3-thiazole-4-carboxylate

C13H12N2O3S2 — CID 6083403

IUPACethyl 2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)/C=C/c2cccs2)n1
InChIInChI=1S/C13H12N2O3S2/c1-2-18-12(17)10-8-20-13(14-10)15-11(16)6-5-9-4-3-7-19-9/h3-8H,2H2,1H3,(H,14,15,16)/b6-5+
InChIKeyXWXFPIYKFKBZFN-AATRIKPKSA-N
MW308.38 g/mol
LogP3.03
Rot. Bonds5

About ethyl 2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-1,3-thiazole-4-carboxylate

ethyl 2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 6083403) has the molecular formula C13H12N2O3S2 and a molecular weight of 308.38 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-1,3-thiazole-4-carboxylate
PubChem CID6083403
Molecular FormulaC13H12N2O3S2
Molecular Weight308.38 g/mol
Exact Mass308.03
IUPAC Nameethyl 2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)/C=C/c2cccs2)n1
InChIInChI=1S/C13H12N2O3S2/c1-2-18-12(17)10-8-20-13(14-10)15-11(16)6-5-9-4-3-7-19-9/h3-8H,2H2,1H3,(H,14,15,16)/b6-5+
InChIKeyXWXFPIYKFKBZFN-AATRIKPKSA-N
XLogP3.03
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-1,3-thiazole-4-carboxylate (CID 6083403) is ethyl 2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(NC(=O)/C=C/c2cccs2)n1.
What is the InChIKey of ethyl 2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is XWXFPIYKFKBZFN-AATRIKPKSA-N. The full InChI is InChI=1S/C13H12N2O3S2/c1-2-18-12(17)10-8-20-13(14-10)15-11(16)6-5-9-4-3-7-19-9/h3-8H,2H2,1H3,(H,14,15,16)/b6-5+.
What are the key properties of ethyl 2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-1,3-thiazole-4-carboxylate?
ethyl 2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 308.38 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 6083403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).