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

C15H15FN2O2S — CID 7468985

IUPAC[(1R)-1-(4-fluorophenyl)ethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)O[C@H](C)c2ccc(F)cc2)cs1
InChIInChI=1S/C15H15FN2O2S/c1-3-8-17-15-18-13(9-21-15)14(19)20-10(2)11-4-6-12(16)7-5-11/h3-7,9-10H,1,8H2,2H3,(H,17,18)/t10-/m1/s1
InChIKeyCWQCMXLSBZEDHG-SNVBAGLBSA-N
MW306.36 g/mol
LogP3.80
Rot. Bonds6

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

[(1R)-1-(4-fluorophenyl)ethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (PubChem CID 7468985) has the molecular formula C15H15FN2O2S and a molecular weight of 306.36 g/mol. Its IUPAC name is [(1R)-1-(4-fluorophenyl)ethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[(1R)-1-(4-fluorophenyl)ethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
PubChem CID7468985
Molecular FormulaC15H15FN2O2S
Molecular Weight306.36 g/mol
Exact Mass306.08
IUPAC Name[(1R)-1-(4-fluorophenyl)ethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)O[C@H](C)c2ccc(F)cc2)cs1
InChIInChI=1S/C15H15FN2O2S/c1-3-8-17-15-18-13(9-21-15)14(19)20-10(2)11-4-6-12(16)7-5-11/h3-7,9-10H,1,8H2,2H3,(H,17,18)/t10-/m1/s1
InChIKeyCWQCMXLSBZEDHG-SNVBAGLBSA-N
XLogP3.80
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-Thiazolecarboxylic acid, 2-((((2-phenylethyl)amino)thioxomethyl)amino)-, ethyl ester
CID 3001113
[1-(4-Methylphenyl)-1-oxopropan-2-yl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 16273810
Ethyl 4-(benzylamino)-3,5-thiazolecarboxylate
CID 15053550
[2-(4-Fluorophenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 2706471
Phenacyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 2706473
Ethyl 2-[2-aminoethyl-[(2,3-difluorophenyl)methyl]amino]-1,3-thiazole-4-carboxylate
CID 177649903
(4-Cyanophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 2480376
[3-(Dimethylsulfamoyl)phenyl]methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 8892102
(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

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-fluorophenyl)ethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of [(1R)-1-(4-fluorophenyl)ethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (CID 7468985) is [(1R)-1-(4-fluorophenyl)ethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [(1R)-1-(4-fluorophenyl)ethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [(1R)-1-(4-fluorophenyl)ethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is C=CCNc1nc(C(=O)O[C@H](C)c2ccc(F)cc2)cs1.
What is the InChIKey of [(1R)-1-(4-fluorophenyl)ethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is CWQCMXLSBZEDHG-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H15FN2O2S/c1-3-8-17-15-18-13(9-21-15)14(19)20-10(2)11-4-6-12(16)7-5-11/h3-7,9-10H,1,8H2,2H3,(H,17,18)/t10-/m1/s1.
What are the key properties of [(1R)-1-(4-fluorophenyl)ethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
[(1R)-1-(4-fluorophenyl)ethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 306.36 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(4-fluorophenyl)ethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 7468985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).