(4-methoxycarbonylphenyl) 2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate

C20H16FNO5S — CID 16616472

IUPAC(4-methoxycarbonylphenyl) 2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)c2sc(COc3ccc(F)cc3)nc2C)cc1
InChIInChI=1S/C20H16FNO5S/c1-12-18(20(24)27-16-7-3-13(4-8-16)19(23)25-2)28-17(22-12)11-26-15-9-5-14(21)6-10-15/h3-10H,11H2,1-2H3
InChIKeyFHJSGZUECTWJJC-UHFFFAOYSA-N
MW401.42 g/mol
LogP4.18
Rot. Bonds6

About (4-methoxycarbonylphenyl) 2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate

(4-methoxycarbonylphenyl) 2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 16616472) has the molecular formula C20H16FNO5S and a molecular weight of 401.42 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl) 2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl) 2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID16616472
Molecular FormulaC20H16FNO5S
Molecular Weight401.42 g/mol
Exact Mass401.07
IUPAC Name(4-methoxycarbonylphenyl) 2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)c2sc(COc3ccc(F)cc3)nc2C)cc1
InChIInChI=1S/C20H16FNO5S/c1-12-18(20(24)27-16-7-3-13(4-8-16)19(23)25-2)28-17(22-12)11-26-15-9-5-14(21)6-10-15/h3-10H,11H2,1-2H3
InChIKeyFHJSGZUECTWJJC-UHFFFAOYSA-N
XLogP4.18
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4-methoxycarbonylphenyl) 2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-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

[1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 43042733
ethyl 2-[[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 16616979
N-(3,5-difluorophenyl)-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 24626182
2-[(4-fluorophenoxy)methyl]-N-(1-methoxypropan-2-yl)-4-methyl-1,3-thiazole-5-carboxamide
CID 24639532
N-[3-(aminomethyl)pentan-3-yl]-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 119568744
N-[[4-(ethylcarbamoyl)phenyl]methyl]-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 112826458
2-[(4-fluorophenoxy)methyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,3-thiazole-5-carboxamide
CID 18148839
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 30294225
N'-(1-ethyl-2-methylbenzimidazole-5-carbonyl)-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbohydrazide
CID 24621720
N-(4-fluorophenyl)-4-methyl-2-(phenoxymethyl)-1,3-thiazole-5-carboxamide
CID 50753451
(2R)-2-[[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-methylbutanoic acid
CID 119368687
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 30294157

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl) 2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of (4-methoxycarbonylphenyl) 2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate (CID 16616472) is (4-methoxycarbonylphenyl) 2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for (4-methoxycarbonylphenyl) 2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for (4-methoxycarbonylphenyl) 2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate is COC(=O)c1ccc(OC(=O)c2sc(COc3ccc(F)cc3)nc2C)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl) 2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is FHJSGZUECTWJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FNO5S/c1-12-18(20(24)27-16-7-3-13(4-8-16)19(23)25-2)28-17(22-12)11-26-15-9-5-14(21)6-10-15/h3-10H,11H2,1-2H3.
What are the key properties of (4-methoxycarbonylphenyl) 2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate?
(4-methoxycarbonylphenyl) 2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 401.42 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl) 2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 16616472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).