phenacyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate

C15H14N2O3S — CID 2706473

IUPACphenacyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OCC(=O)c2ccccc2)cs1
InChIInChI=1S/C15H14N2O3S/c1-2-8-16-15-17-12(10-21-15)14(19)20-9-13(18)11-6-4-3-5-7-11/h2-7,10H,1,8-9H2,(H,16,17)
InChIKeyNASKJKLLLAQQLB-UHFFFAOYSA-N
MW302.36 g/mol
LogP2.78
Rot. Bonds7

About phenacyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate

phenacyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (PubChem CID 2706473) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is phenacyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namephenacyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
PubChem CID2706473
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Namephenacyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OCC(=O)c2ccccc2)cs1
InChIInChI=1S/C15H14N2O3S/c1-2-8-16-15-17-12(10-21-15)14(19)20-9-13(18)11-6-4-3-5-7-11/h2-7,10H,1,8-9H2,(H,16,17)
InChIKeyNASKJKLLLAQQLB-UHFFFAOYSA-N
XLogP2.78
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.78
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
[2-(4-Methyl-3-nitrophenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 24817885
[2-(4-Fluorophenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 2706471
[2-(4-Chlorophenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 2706470
(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-Methyl-2-phenylpropyl) 2-acetamido-1,3-thiazole-4-carboxylate
CID 48912047

Frequently Asked Questions

What is the IUPAC name of phenacyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of phenacyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (CID 2706473) is phenacyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for phenacyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for phenacyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is C=CCNc1nc(C(=O)OCC(=O)c2ccccc2)cs1.
What is the InChIKey of phenacyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is NASKJKLLLAQQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-2-8-16-15-17-12(10-21-15)14(19)20-9-13(18)11-6-4-3-5-7-11/h2-7,10H,1,8-9H2,(H,16,17).
What are the key properties of phenacyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
phenacyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 302.36 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 2706473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).