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

C17H16F2N2O5S — CID 9107293

IUPAC[2-[4-(difluoromethoxy)-3-methoxyphenyl]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OCC(=O)c2ccc(OC(F)F)c(OC)c2)cs1
InChIInChI=1S/C17H16F2N2O5S/c1-3-6-20-17-21-11(9-27-17)15(23)25-8-12(22)10-4-5-13(26-16(18)19)14(7-10)24-2/h3-5,7,9,16H,1,6,8H2,2H3,(H,20,21)
InChIKeyOWAGSFLAJPAUQN-UHFFFAOYSA-N
MW398.39 g/mol
LogP3.39
Rot. Bonds10

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

[2-[4-(difluoromethoxy)-3-methoxyphenyl]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (PubChem CID 9107293) has the molecular formula C17H16F2N2O5S and a molecular weight of 398.39 g/mol. Its IUPAC name is [2-[4-(difluoromethoxy)-3-methoxyphenyl]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-[4-(difluoromethoxy)-3-methoxyphenyl]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
PubChem CID9107293
Molecular FormulaC17H16F2N2O5S
Molecular Weight398.39 g/mol
Exact Mass398.07
IUPAC Name[2-[4-(difluoromethoxy)-3-methoxyphenyl]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OCC(=O)c2ccc(OC(F)F)c(OC)c2)cs1
InChIInChI=1S/C17H16F2N2O5S/c1-3-6-20-17-21-11(9-27-17)15(23)25-8-12(22)10-4-5-13(26-16(18)19)14(7-10)24-2/h3-5,7,9,16H,1,6,8H2,2H3,(H,20,21)
InChIKeyOWAGSFLAJPAUQN-UHFFFAOYSA-N
XLogP3.39
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-[4-(difluoromethoxy)-3-methoxyphenyl]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 2-[(3,4-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxylate
CID 2327631
[2-(2,4-Dimethoxyphenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 2706468
[2-[Acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2466493
2-[[a-(4-METHOXYBENZOYLOXY)ACETYL]AMINO]-4-CARBETHOXYMETHYLT HIAZOLE
CID 7861871
(3-Fluoro-4-methoxyphenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 2684819
[2-[[4-(2-Ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 7569644
[2-(3-Fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 7681441
[2-[[4-(2-Ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 7985262
[2-[[4-(4-Fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3,4-dimethoxybenzoate
CID 8010848
[2-[[4-(2-Methoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 8509251
[2-(3-Fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
CID 8606831
[2-[[4-(2-Ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 8702554

Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethoxy)-3-methoxyphenyl]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of [2-[4-(difluoromethoxy)-3-methoxyphenyl]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (CID 9107293) is [2-[4-(difluoromethoxy)-3-methoxyphenyl]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [2-[4-(difluoromethoxy)-3-methoxyphenyl]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [2-[4-(difluoromethoxy)-3-methoxyphenyl]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is C=CCNc1nc(C(=O)OCC(=O)c2ccc(OC(F)F)c(OC)c2)cs1.
What is the InChIKey of [2-[4-(difluoromethoxy)-3-methoxyphenyl]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is OWAGSFLAJPAUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2O5S/c1-3-6-20-17-21-11(9-27-17)15(23)25-8-12(22)10-4-5-13(26-16(18)19)14(7-10)24-2/h3-5,7,9,16H,1,6,8H2,2H3,(H,20,21).
What are the key properties of [2-[4-(difluoromethoxy)-3-methoxyphenyl]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
[2-[4-(difluoromethoxy)-3-methoxyphenyl]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 398.39 g/mol, XLogP of 3.39, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethoxy)-3-methoxyphenyl]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 9107293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).