[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-fluorobenzoate

C20H17FN2O3S — CID 7508511

IUPAC[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-fluorobenzoate
SMILESCC(=O)N(c1cccc(C)c1)c1nc(COC(=O)c2ccccc2F)cs1
InChIInChI=1S/C20H17FN2O3S/c1-13-6-5-7-16(10-13)23(14(2)24)20-22-15(12-27-20)11-26-19(25)17-8-3-4-9-18(17)21/h3-10,12H,11H2,1-2H3
InChIKeyYVSMLPLBAOJRCH-UHFFFAOYSA-N
MW384.43 g/mol
LogP4.63
Rot. Bonds5

About [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-fluorobenzoate

[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-fluorobenzoate (PubChem CID 7508511) has the molecular formula C20H17FN2O3S and a molecular weight of 384.43 g/mol. Its IUPAC name is [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-fluorobenzoate.

Molecular Properties

Compound Name[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-fluorobenzoate
PubChem CID7508511
Molecular FormulaC20H17FN2O3S
Molecular Weight384.43 g/mol
Exact Mass384.09
IUPAC Name[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-fluorobenzoate
SMILESCC(=O)N(c1cccc(C)c1)c1nc(COC(=O)c2ccccc2F)cs1
InChIInChI=1S/C20H17FN2O3S/c1-13-6-5-7-16(10-13)23(14(2)24)20-22-15(12-27-20)11-26-19(25)17-8-3-4-9-18(17)21/h3-10,12H,11H2,1-2H3
InChIKeyYVSMLPLBAOJRCH-UHFFFAOYSA-N
XLogP4.63
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-fluorobenzoate 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

[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2,4-difluorobenzoate
CID 7951391
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-chloro-4-fluorobenzoate
CID 16529408
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-fluoro-4-methylbenzoate
CID 9386989
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-chloropyridine-3-carboxylate
CID 7867411
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 5-chloro-2-fluorobenzoate
CID 8624757
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 2-[(3-methylphenyl)methoxy]benzoate
CID 16514853
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-iodobenzoate
CID 16522241
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 2-hydroxybenzoate
CID 7797536
[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl 2,3-dimethylbenzoate
CID 7968229
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-methoxy-5-sulfamoylbenzoate
CID 16518316
2-O-[[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505745
[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-chlorobenzoate
CID 16539820

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-fluorobenzoate?
The IUPAC name of [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-fluorobenzoate (CID 7508511) is [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-fluorobenzoate.
What is the SMILES notation for [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-fluorobenzoate?
The canonical SMILES for [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-fluorobenzoate is CC(=O)N(c1cccc(C)c1)c1nc(COC(=O)c2ccccc2F)cs1.
What is the InChIKey of [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-fluorobenzoate?
The InChIKey is YVSMLPLBAOJRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O3S/c1-13-6-5-7-16(10-13)23(14(2)24)20-22-15(12-27-20)11-26-19(25)17-8-3-4-9-18(17)21/h3-10,12H,11H2,1-2H3.
What are the key properties of [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-fluorobenzoate?
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-fluorobenzoate has a molecular weight of 384.43 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-fluorobenzoate is sourced from PubChem (CID 7508511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).