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

C15H13FN2O3S — CID 2706471

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OCC(=O)c2ccc(F)cc2)cs1
InChIInChI=1S/C15H13FN2O3S/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)
InChIKeyZUSFDCHNAAIMSK-UHFFFAOYSA-N
MW320.35 g/mol
LogP2.92
Rot. Bonds7

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

[2-(4-fluorophenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (PubChem CID 2706471) has the molecular formula C15H13FN2O3S and a molecular weight of 320.35 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
PubChem CID2706471
Molecular FormulaC15H13FN2O3S
Molecular Weight320.35 g/mol
Exact Mass320.06
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OCC(=O)c2ccc(F)cc2)cs1
InChIInChI=1S/C15H13FN2O3S/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)
InChIKeyZUSFDCHNAAIMSK-UHFFFAOYSA-N
XLogP2.92
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-(4-Methylphenyl)-1-oxopropan-2-yl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 16273810
[2-(3-Bromophenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 7469126
Phenacyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 2706473
[2-(4-Chlorophenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 2706470
(2-Aminothiazol-4-yl)methyl 2,4,6-trifluorobenzoate
CID 57379965
(2-Aminothiazol-4-yl)methyl benzoate
CID 57379970
(4-Cyanophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 2480376
(4-Fluorophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 7469092
(2,3,4,5,6-Pentafluorophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 16519502
(2,3-Difluorophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 17468053
(4-Cyano-2-fluorophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 41911076
(2-Chloro-6-fluorophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 2687293

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (CID 2706471) is [2-(4-fluorophenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is C=CCNc1nc(C(=O)OCC(=O)c2ccc(F)cc2)cs1.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is ZUSFDCHNAAIMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O3S/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-fluorophenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
[2-(4-fluorophenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 320.35 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 2706471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).