(2-chloro-6-fluorophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate

C14H12ClFN2O2S — CID 2687293

IUPAC(2-chloro-6-fluorophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OCc2c(F)cccc2Cl)cs1
InChIInChI=1S/C14H12ClFN2O2S/c1-2-6-17-14-18-12(8-21-14)13(19)20-7-9-10(15)4-3-5-11(9)16/h2-5,8H,1,6-7H2,(H,17,18)
InChIKeyPBATWLGTDJPYQU-UHFFFAOYSA-N
MW326.78 g/mol
LogP3.89
Rot. Bonds6

About (2-chloro-6-fluorophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate

(2-chloro-6-fluorophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (PubChem CID 2687293) has the molecular formula C14H12ClFN2O2S and a molecular weight of 326.78 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
PubChem CID2687293
Molecular FormulaC14H12ClFN2O2S
Molecular Weight326.78 g/mol
Exact Mass326.03
IUPAC Name(2-chloro-6-fluorophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OCc2c(F)cccc2Cl)cs1
InChIInChI=1S/C14H12ClFN2O2S/c1-2-6-17-14-18-12(8-21-14)13(19)20-7-9-10(15)4-3-5-11(9)16/h2-5,8H,1,6-7H2,(H,17,18)
InChIKeyPBATWLGTDJPYQU-UHFFFAOYSA-N
XLogP3.89
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 53.89
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

[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 2-chloro-6-fluoro-benzoate
CID 57379964
(2-Aminothiazol-4-yl)methyl 4-chlorobenzoate
CID 57380207
(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
[(1S)-1-(4-fluorophenyl)ethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 7468984
[(1R)-1-(4-fluorophenyl)ethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 7468985
(2-Chloro-6-fluorophenyl)methyl 2-(benzylamino)-1,3-thiazole-4-carboxylate
CID 7957316

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of (2-chloro-6-fluorophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (CID 2687293) is (2-chloro-6-fluorophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is C=CCNc1nc(C(=O)OCc2c(F)cccc2Cl)cs1.
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is PBATWLGTDJPYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2O2S/c1-2-6-17-14-18-12(8-21-14)13(19)20-7-9-10(15)4-3-5-11(9)16/h2-5,8H,1,6-7H2,(H,17,18).
What are the key properties of (2-chloro-6-fluorophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
(2-chloro-6-fluorophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 326.78 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 2687293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).