(2,3,4,5,6-pentafluorophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate

C14H9F5N2O2S — CID 16519502

IUPAC(2,3,4,5,6-pentafluorophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OCc2c(F)c(F)c(F)c(F)c2F)cs1
InChIInChI=1S/C14H9F5N2O2S/c1-2-3-20-14-21-7(5-24-14)13(22)23-4-6-8(15)10(17)12(19)11(18)9(6)16/h2,5H,1,3-4H2,(H,20,21)
InChIKeyVYQNXFGTRGZVBR-UHFFFAOYSA-N
MW364.30 g/mol
LogP3.79
Rot. Bonds6

About (2,3,4,5,6-pentafluorophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate

(2,3,4,5,6-pentafluorophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (PubChem CID 16519502) has the molecular formula C14H9F5N2O2S and a molecular weight of 364.30 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
PubChem CID16519502
Molecular FormulaC14H9F5N2O2S
Molecular Weight364.30 g/mol
Exact Mass364.03
IUPAC Name(2,3,4,5,6-pentafluorophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OCc2c(F)c(F)c(F)c(F)c2F)cs1
InChIInChI=1S/C14H9F5N2O2S/c1-2-3-20-14-21-7(5-24-14)13(22)23-4-6-8(15)10(17)12(19)11(18)9(6)16/h2,5H,1,3-4H2,(H,20,21)
InChIKeyVYQNXFGTRGZVBR-UHFFFAOYSA-N
XLogP3.79
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.30
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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
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
(2-Aminothiazol-4-yl)methyl 3-fluoro-5-(trifluoromethyl)benzoate
CID 57379732
(2-Aminothiazol-4-yl)methyl 2,4,6-trifluorobenzoate
CID 57379965
Ethyl 2-[2-aminoethyl-[(2,3-difluorophenyl)methyl]amino]-1,3-thiazole-4-carboxylate
CID 177649903
Ethyl 2-[2-aminoethyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]-1,3-thiazole-4-carboxylate
CID 177659226
(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-Difluorophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 17468053

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (CID 16519502) is (2,3,4,5,6-pentafluorophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is C=CCNc1nc(C(=O)OCc2c(F)c(F)c(F)c(F)c2F)cs1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is VYQNXFGTRGZVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F5N2O2S/c1-2-3-20-14-21-7(5-24-14)13(22)23-4-6-8(15)10(17)12(19)11(18)9(6)16/h2,5H,1,3-4H2,(H,20,21).
What are the key properties of (2,3,4,5,6-pentafluorophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
(2,3,4,5,6-pentafluorophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 364.30 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 16519502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).