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

C20H16ClFN2O3S — CID 16529408

IUPAC[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-chloro-4-fluorobenzoate
SMILESCC(=O)N(c1cccc(C)c1)c1nc(COC(=O)c2ccc(F)cc2Cl)cs1
InChIInChI=1S/C20H16ClFN2O3S/c1-12-4-3-5-16(8-12)24(13(2)25)20-23-15(11-28-20)10-27-19(26)17-7-6-14(22)9-18(17)21/h3-9,11H,10H2,1-2H3
InChIKeyRNNWJMZGVVURAN-UHFFFAOYSA-N
MW418.88 g/mol
LogP5.29
Rot. Bonds5

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

[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-chloro-4-fluorobenzoate (PubChem CID 16529408) has the molecular formula C20H16ClFN2O3S and a molecular weight of 418.88 g/mol. Its IUPAC name is [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-chloro-4-fluorobenzoate.

Molecular Properties

Compound Name[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-chloro-4-fluorobenzoate
PubChem CID16529408
Molecular FormulaC20H16ClFN2O3S
Molecular Weight418.88 g/mol
Exact Mass418.06
IUPAC Name[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-chloro-4-fluorobenzoate
SMILESCC(=O)N(c1cccc(C)c1)c1nc(COC(=O)c2ccc(F)cc2Cl)cs1
InChIInChI=1S/C20H16ClFN2O3S/c1-12-4-3-5-16(8-12)24(13(2)25)20-23-15(11-28-20)10-27-19(26)17-7-6-14(22)9-18(17)21/h3-9,11H,10H2,1-2H3
InChIKeyRNNWJMZGVVURAN-UHFFFAOYSA-N
XLogP5.29
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.88
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-chloro-4-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-fluorobenzoate
CID 7508511
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-chloropyridine-3-carboxylate
CID 7867411
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-fluoro-4-methylbenzoate
CID 9386989
[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-chlorobenzoate
CID 16539820
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-iodobenzoate
CID 16522241
[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl 2,3-dimethylbenzoate
CID 7968229
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 5-chloro-2-fluorobenzoate
CID 8624757
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-chloro-1-benzothiophene-2-carboxylate
CID 16528480
[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 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 16526162
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-methoxy-5-sulfamoylbenzoate
CID 16518316

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-chloro-4-fluorobenzoate?
The IUPAC name of [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-chloro-4-fluorobenzoate (CID 16529408) is [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-chloro-4-fluorobenzoate.
What is the SMILES notation for [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-chloro-4-fluorobenzoate?
The canonical SMILES for [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-chloro-4-fluorobenzoate is CC(=O)N(c1cccc(C)c1)c1nc(COC(=O)c2ccc(F)cc2Cl)cs1.
What is the InChIKey of [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-chloro-4-fluorobenzoate?
The InChIKey is RNNWJMZGVVURAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN2O3S/c1-12-4-3-5-16(8-12)24(13(2)25)20-23-15(11-28-20)10-27-19(26)17-7-6-14(22)9-18(17)21/h3-9,11H,10H2,1-2H3.
What are the key properties of [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-chloro-4-fluorobenzoate?
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-chloro-4-fluorobenzoate has a molecular weight of 418.88 g/mol, XLogP of 5.29, 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-chloro-4-fluorobenzoate is sourced from PubChem (CID 16529408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).