[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-benzylbenzoate

C26H21FN2O3S — CID 42985028

IUPAC[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-benzylbenzoate
SMILESCC(=O)N(c1nc(COC(=O)c2ccccc2Cc2ccccc2)cs1)c1ccccc1F
InChIInChI=1S/C26H21FN2O3S/c1-18(30)29(24-14-8-7-13-23(24)27)26-28-21(17-33-26)16-32-25(31)22-12-6-5-11-20(22)15-19-9-3-2-4-10-19/h2-14,17H,15-16H2,1H3
InChIKeyMFXCEVBGISUXDW-UHFFFAOYSA-N
MW460.53 g/mol
LogP5.91
Rot. Bonds7

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

[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-benzylbenzoate (PubChem CID 42985028) has the molecular formula C26H21FN2O3S and a molecular weight of 460.53 g/mol. Its IUPAC name is [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-benzylbenzoate.

Molecular Properties

Compound Name[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-benzylbenzoate
PubChem CID42985028
Molecular FormulaC26H21FN2O3S
Molecular Weight460.53 g/mol
Exact Mass460.13
IUPAC Name[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-benzylbenzoate
SMILESCC(=O)N(c1nc(COC(=O)c2ccccc2Cc2ccccc2)cs1)c1ccccc1F
InChIInChI=1S/C26H21FN2O3S/c1-18(30)29(24-14-8-7-13-23(24)27)26-28-21(17-33-26)16-32-25(31)22-12-6-5-11-20(22)15-19-9-3-2-4-10-19/h2-14,17H,15-16H2,1H3
InChIKeyMFXCEVBGISUXDW-UHFFFAOYSA-N
XLogP5.91
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-benzylbenzoate 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-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-nitrobenzoate
CID 25470926
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-benzylindole-3-carboxylate
CID 55442289
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 55324725
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1H-indazole-3-carboxylate
CID 7956387
[2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl 2-ethoxybenzoate
CID 16523844
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 27703996
[2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl furan-2-carboxylate
CID 7813926
[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-amino-3-methylbenzoate
CID 55562461
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 2-hydroxybenzoate
CID 7797536
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-fluorobenzoate
CID 7508511
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 5-chloro-2-fluorobenzoate
CID 8624757
2-O-[[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505745

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-benzylbenzoate?
The IUPAC name of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-benzylbenzoate (CID 42985028) is [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-benzylbenzoate.
What is the SMILES notation for [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-benzylbenzoate?
The canonical SMILES for [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-benzylbenzoate is CC(=O)N(c1nc(COC(=O)c2ccccc2Cc2ccccc2)cs1)c1ccccc1F.
What is the InChIKey of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-benzylbenzoate?
The InChIKey is MFXCEVBGISUXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN2O3S/c1-18(30)29(24-14-8-7-13-23(24)27)26-28-21(17-33-26)16-32-25(31)22-12-6-5-11-20(22)15-19-9-3-2-4-10-19/h2-14,17H,15-16H2,1H3.
What are the key properties of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-benzylbenzoate?
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-benzylbenzoate has a molecular weight of 460.53 g/mol, XLogP of 5.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-benzylbenzoate is sourced from PubChem (CID 42985028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).