[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate

C16H14N2O4S — CID 9136069

IUPAC[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
SMILESC#CCNC(=O)COC(=O)c1csc(-c2ccc(OC)cc2)n1
InChIInChI=1S/C16H14N2O4S/c1-3-8-17-14(19)9-22-16(20)13-10-23-15(18-13)11-4-6-12(21-2)7-5-11/h1,4-7,10H,8-9H2,2H3,(H,17,19)
InChIKeyLZYRBLRRWOUOCB-UHFFFAOYSA-N
MW330.37 g/mol
LogP1.72
Rot. Bonds6

About [2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate

[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate (PubChem CID 9136069) has the molecular formula C16H14N2O4S and a molecular weight of 330.37 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
PubChem CID9136069
Molecular FormulaC16H14N2O4S
Molecular Weight330.37 g/mol
Exact Mass330.07
IUPAC Name[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
SMILESC#CCNC(=O)COC(=O)c1csc(-c2ccc(OC)cc2)n1
InChIInChI=1S/C16H14N2O4S/c1-3-8-17-14(19)9-22-16(20)13-10-23-15(18-13)11-4-6-12(21-2)7-5-11/h1,4-7,10H,8-9H2,2H3,(H,17,19)
InChIKeyLZYRBLRRWOUOCB-UHFFFAOYSA-N
XLogP1.72
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 9135335
[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 9135009
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 9135962
[2-(4-ethylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 9134946
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 9135003
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 9136111
[2-(2-cyanoanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 9135015
2-ethoxyethyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 86914535
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 9135419
N-ethyl-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 42656610
[2-oxo-2-(propylamino)ethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824438
[2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8838112

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate (CID 9136069) is [2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate is C#CCNC(=O)COC(=O)c1csc(-c2ccc(OC)cc2)n1.
What is the InChIKey of [2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is LZYRBLRRWOUOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4S/c1-3-8-17-14(19)9-22-16(20)13-10-23-15(18-13)11-4-6-12(21-2)7-5-11/h1,4-7,10H,8-9H2,2H3,(H,17,19).
What are the key properties of [2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate?
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 330.37 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 9136069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).