[2-(4-chlorophenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate

C15H13ClN2O3S — CID 2706470

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OCC(=O)c2ccc(Cl)cc2)cs1
InChIInChI=1S/C15H13ClN2O3S/c1-2-7-17-15-18-12(9-22-15)14(20)21-8-13(19)10-3-5-11(16)6-4-10/h2-6,9H,1,7-8H2,(H,17,18)
InChIKeyJXNICOXQLVLUPZ-UHFFFAOYSA-N
MW336.80 g/mol
LogP3.43
Rot. Bonds7

About [2-(4-chlorophenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate

[2-(4-chlorophenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (PubChem CID 2706470) has the molecular formula C15H13ClN2O3S and a molecular weight of 336.80 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
PubChem CID2706470
Molecular FormulaC15H13ClN2O3S
Molecular Weight336.80 g/mol
Exact Mass336.03
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OCC(=O)c2ccc(Cl)cc2)cs1
InChIInChI=1S/C15H13ClN2O3S/c1-2-7-17-15-18-12(9-22-15)14(20)21-8-13(19)10-3-5-11(16)6-4-10/h2-6,9H,1,7-8H2,(H,17,18)
InChIKeyJXNICOXQLVLUPZ-UHFFFAOYSA-N
XLogP3.43
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.80
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (CID 2706470) is [2-(4-chlorophenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is C=CCNc1nc(C(=O)OCC(=O)c2ccc(Cl)cc2)cs1.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is JXNICOXQLVLUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O3S/c1-2-7-17-15-18-12(9-22-15)14(20)21-8-13(19)10-3-5-11(16)6-4-10/h2-6,9H,1,7-8H2,(H,17,18).
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
[2-(4-chlorophenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 336.80 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 2706470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).