[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate

C17H16F2N2O4S — CID 16616780

IUPAC[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OCC(=O)c2cc(C)ccc2OC(F)F)cs1
InChIInChI=1S/C17H16F2N2O4S/c1-3-6-20-17-21-12(9-26-17)15(23)24-8-13(22)11-7-10(2)4-5-14(11)25-16(18)19/h3-5,7,9,16H,1,6,8H2,2H3,(H,20,21)
InChIKeyCKZMFUAKYMDPLD-UHFFFAOYSA-N
MW382.39 g/mol
LogP3.69
Rot. Bonds9

About [2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate

[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (PubChem CID 16616780) has the molecular formula C17H16F2N2O4S and a molecular weight of 382.39 g/mol. Its IUPAC name is [2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
PubChem CID16616780
Molecular FormulaC17H16F2N2O4S
Molecular Weight382.39 g/mol
Exact Mass382.08
IUPAC Name[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OCC(=O)c2cc(C)ccc2OC(F)F)cs1
InChIInChI=1S/C17H16F2N2O4S/c1-3-6-20-17-21-12(9-26-17)15(23)24-8-13(22)11-7-10(2)4-5-14(11)25-16(18)19/h3-5,7,9,16H,1,6,8H2,2H3,(H,20,21)
InChIKeyCKZMFUAKYMDPLD-UHFFFAOYSA-N
XLogP3.69
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of [2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (CID 16616780) is [2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is C=CCNc1nc(C(=O)OCC(=O)c2cc(C)ccc2OC(F)F)cs1.
What is the InChIKey of [2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is CKZMFUAKYMDPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2O4S/c1-3-6-20-17-21-12(9-26-17)15(23)24-8-13(22)11-7-10(2)4-5-14(11)25-16(18)19/h3-5,7,9,16H,1,6,8H2,2H3,(H,20,21).
What are the key properties of [2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 382.39 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 16616780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).