(5-acetyl-2-methoxyphenyl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate

C21H18FNO4S — CID 8512568

IUPAC(5-acetyl-2-methoxyphenyl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)c1sc(-c2ccc(F)cc2)nc1C
InChIInChI=1S/C21H18FNO4S/c1-12-19(28-20(23-12)14-4-7-17(22)8-5-14)21(25)27-11-16-10-15(13(2)24)6-9-18(16)26-3/h4-10H,11H2,1-3H3
InChIKeyCJEBUJVNEKVHNP-UHFFFAOYSA-N
MW399.44 g/mol
LogP4.83
Rot. Bonds6

About (5-acetyl-2-methoxyphenyl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate

(5-acetyl-2-methoxyphenyl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 8512568) has the molecular formula C21H18FNO4S and a molecular weight of 399.44 g/mol. Its IUPAC name is (5-acetyl-2-methoxyphenyl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name(5-acetyl-2-methoxyphenyl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID8512568
Molecular FormulaC21H18FNO4S
Molecular Weight399.44 g/mol
Exact Mass399.09
IUPAC Name(5-acetyl-2-methoxyphenyl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)c1sc(-c2ccc(F)cc2)nc1C
InChIInChI=1S/C21H18FNO4S/c1-12-19(28-20(23-12)14-4-7-17(22)8-5-14)21(25)27-11-16-10-15(13(2)24)6-9-18(16)26-3/h4-10H,11H2,1-3H3
InChIKeyCJEBUJVNEKVHNP-UHFFFAOYSA-N
XLogP4.83
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5-acetyl-2-methoxyphenyl)methyl 2-(4-fluorophenyl)-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

(5-acetyl-2-methoxyphenyl)methyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 9135231
1-[2-(3-hydroxy-4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethanone
CID 61288983
(5-acetyl-2-methoxyphenyl)methyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 3655517
(7-acetamido-2-oxochromen-4-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 55394614
(7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8513438
(5-methoxycarbonylfuran-2-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8513422
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
CID 32949875
(5-acetyl-2-methoxyphenyl)methyl pyridine-4-carboxylate
CID 2626045
(5-acetyl-2-methoxyphenyl)methyl 2,3,4,5,6-pentamethylbenzoate
CID 7235428
(5-chlorothiadiazol-4-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 29253274
2-(4-fluorophenyl)-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 55624281
(5-acetyl-2-methoxyphenyl)methyl 2-[(4-fluorobenzoyl)amino]acetate
CID 2121117

Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate (CID 8512568) is (5-acetyl-2-methoxyphenyl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for (5-acetyl-2-methoxyphenyl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for (5-acetyl-2-methoxyphenyl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate is COc1ccc(C(C)=O)cc1COC(=O)c1sc(-c2ccc(F)cc2)nc1C.
What is the InChIKey of (5-acetyl-2-methoxyphenyl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is CJEBUJVNEKVHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO4S/c1-12-19(28-20(23-12)14-4-7-17(22)8-5-14)21(25)27-11-16-10-15(13(2)24)6-9-18(16)26-3/h4-10H,11H2,1-3H3.
What are the key properties of (5-acetyl-2-methoxyphenyl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
(5-acetyl-2-methoxyphenyl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 399.44 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2-methoxyphenyl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 8512568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).