[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 4-fluoro-1-benzothiophene-2-carboxylate

C22H17FN2O4S2 — CID 31660113

IUPAC[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 4-fluoro-1-benzothiophene-2-carboxylate
SMILESCOc1ccccc1N(C(C)=O)c1nc(COC(=O)c2cc3c(F)cccc3s2)cs1
InChIInChI=1S/C22H17FN2O4S2/c1-13(26)25(17-7-3-4-8-18(17)28-2)22-24-14(12-30-22)11-29-21(27)20-10-15-16(23)6-5-9-19(15)31-20/h3-10,12H,11H2,1-2H3
InChIKeyAAIJGVILMCJCCQ-UHFFFAOYSA-N
MW456.52 g/mol
LogP5.55
Rot. Bonds6

About [2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 4-fluoro-1-benzothiophene-2-carboxylate

[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 4-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 31660113) has the molecular formula C22H17FN2O4S2 and a molecular weight of 456.52 g/mol. Its IUPAC name is [2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 4-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 4-fluoro-1-benzothiophene-2-carboxylate
PubChem CID31660113
Molecular FormulaC22H17FN2O4S2
Molecular Weight456.52 g/mol
Exact Mass456.06
IUPAC Name[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 4-fluoro-1-benzothiophene-2-carboxylate
SMILESCOc1ccccc1N(C(C)=O)c1nc(COC(=O)c2cc3c(F)cccc3s2)cs1
InChIInChI=1S/C22H17FN2O4S2/c1-13(26)25(17-7-3-4-8-18(17)28-2)22-24-14(12-30-22)11-29-21(27)20-10-15-16(23)6-5-9-19(15)31-20/h3-10,12H,11H2,1-2H3
InChIKeyAAIJGVILMCJCCQ-UHFFFAOYSA-N
XLogP5.55
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.52
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 4-fluoro-1-benzothiophene-2-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

[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 3-fluoro-4-methylbenzoate
CID 9386935
[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl pyridine-4-carboxylate
CID 7478091
[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 2-acetamido-4,5-dimethoxybenzoate
CID 55311287
[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7548719
[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 1-methylpyrrole-2-carboxylate
CID 7284487
[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 1H-indole-3-carboxylate
CID 27535390
[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 2-chloro-5-methylsulfonylbenzoate
CID 42983321
[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 4-butoxy-3-methoxybenzoate
CID 42983212
[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 42983244
[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 5-(2-chlorophenyl)furan-2-carboxylate
CID 43026778
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1H-indazole-3-carboxylate
CID 7956387
N-[4-[(4-acetylphenoxy)methyl]-1,3-thiazol-2-yl]-N-(2-methoxyphenyl)acetamide
CID 31980575

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 4-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 4-fluoro-1-benzothiophene-2-carboxylate (CID 31660113) is [2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 4-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 4-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 4-fluoro-1-benzothiophene-2-carboxylate is COc1ccccc1N(C(C)=O)c1nc(COC(=O)c2cc3c(F)cccc3s2)cs1.
What is the InChIKey of [2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 4-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is AAIJGVILMCJCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O4S2/c1-13(26)25(17-7-3-4-8-18(17)28-2)22-24-14(12-30-22)11-29-21(27)20-10-15-16(23)6-5-9-19(15)31-20/h3-10,12H,11H2,1-2H3.
What are the key properties of [2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 4-fluoro-1-benzothiophene-2-carboxylate?
[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 4-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 456.52 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 4-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 31660113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).