methyl 2-[3-(3,4-dimethoxyphenyl)propanoylamino]-5-(4-fluorophenyl)-1,3-thiazole-4-carboxylate

C22H21FN2O5S — CID 71829441

IUPACmethyl 2-[3-(3,4-dimethoxyphenyl)propanoylamino]-5-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC(=O)CCc2ccc(OC)c(OC)c2)sc1-c1ccc(F)cc1
InChIInChI=1S/C22H21FN2O5S/c1-28-16-10-4-13(12-17(16)29-2)5-11-18(26)24-22-25-19(21(27)30-3)20(31-22)14-6-8-15(23)9-7-14/h4,6-10,12H,5,11H2,1-3H3,(H,24,25,26)
InChIKeyGOZIOVSGGHMJCW-UHFFFAOYSA-N
MW444.48 g/mol
LogP4.32
Rot. Bonds8

About methyl 2-[3-(3,4-dimethoxyphenyl)propanoylamino]-5-(4-fluorophenyl)-1,3-thiazole-4-carboxylate

methyl 2-[3-(3,4-dimethoxyphenyl)propanoylamino]-5-(4-fluorophenyl)-1,3-thiazole-4-carboxylate (PubChem CID 71829441) has the molecular formula C22H21FN2O5S and a molecular weight of 444.48 g/mol. Its IUPAC name is methyl 2-[3-(3,4-dimethoxyphenyl)propanoylamino]-5-(4-fluorophenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-(3,4-dimethoxyphenyl)propanoylamino]-5-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
PubChem CID71829441
Molecular FormulaC22H21FN2O5S
Molecular Weight444.48 g/mol
Exact Mass444.12
IUPAC Namemethyl 2-[3-(3,4-dimethoxyphenyl)propanoylamino]-5-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC(=O)CCc2ccc(OC)c(OC)c2)sc1-c1ccc(F)cc1
InChIInChI=1S/C22H21FN2O5S/c1-28-16-10-4-13(12-17(16)29-2)5-11-18(26)24-22-25-19(21(27)30-3)20(31-22)14-6-8-15(23)9-7-14/h4,6-10,12H,5,11H2,1-3H3,(H,24,25,26)
InChIKeyGOZIOVSGGHMJCW-UHFFFAOYSA-N
XLogP4.32
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[3-(3,4-dimethoxyphenyl)propanoylamino]-5-(4-fluorophenyl)-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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(3,4-dimethoxyphenyl)propanoylamino]-5-(4-fluorophenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[3-(3,4-dimethoxyphenyl)propanoylamino]-5-(4-fluorophenyl)-1,3-thiazole-4-carboxylate (CID 71829441) is methyl 2-[3-(3,4-dimethoxyphenyl)propanoylamino]-5-(4-fluorophenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[3-(3,4-dimethoxyphenyl)propanoylamino]-5-(4-fluorophenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[3-(3,4-dimethoxyphenyl)propanoylamino]-5-(4-fluorophenyl)-1,3-thiazole-4-carboxylate is COC(=O)c1nc(NC(=O)CCc2ccc(OC)c(OC)c2)sc1-c1ccc(F)cc1.
What is the InChIKey of methyl 2-[3-(3,4-dimethoxyphenyl)propanoylamino]-5-(4-fluorophenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is GOZIOVSGGHMJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O5S/c1-28-16-10-4-13(12-17(16)29-2)5-11-18(26)24-22-25-19(21(27)30-3)20(31-22)14-6-8-15(23)9-7-14/h4,6-10,12H,5,11H2,1-3H3,(H,24,25,26).
What are the key properties of methyl 2-[3-(3,4-dimethoxyphenyl)propanoylamino]-5-(4-fluorophenyl)-1,3-thiazole-4-carboxylate?
methyl 2-[3-(3,4-dimethoxyphenyl)propanoylamino]-5-(4-fluorophenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 444.48 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(3,4-dimethoxyphenyl)propanoylamino]-5-(4-fluorophenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 71829441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).