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

C21H19FN2O4S — CID 9386935

IUPAC[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 3-fluoro-4-methylbenzoate
SMILESCOc1ccccc1N(C(C)=O)c1nc(COC(=O)c2ccc(C)c(F)c2)cs1
InChIInChI=1S/C21H19FN2O4S/c1-13-8-9-15(10-17(13)22)20(26)28-11-16-12-29-21(23-16)24(14(2)25)18-6-4-5-7-19(18)27-3/h4-10,12H,11H2,1-3H3
InChIKeyXUIXVLXATYVXQX-UHFFFAOYSA-N
MW414.46 g/mol
LogP4.64
Rot. Bonds6

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

[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 3-fluoro-4-methylbenzoate (PubChem CID 9386935) has the molecular formula C21H19FN2O4S and a molecular weight of 414.46 g/mol. Its IUPAC name is [2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 3-fluoro-4-methylbenzoate.

Molecular Properties

Compound Name[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 3-fluoro-4-methylbenzoate
PubChem CID9386935
Molecular FormulaC21H19FN2O4S
Molecular Weight414.46 g/mol
Exact Mass414.10
IUPAC Name[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 3-fluoro-4-methylbenzoate
SMILESCOc1ccccc1N(C(C)=O)c1nc(COC(=O)c2ccc(C)c(F)c2)cs1
InChIInChI=1S/C21H19FN2O4S/c1-13-8-9-15(10-17(13)22)20(26)28-11-16-12-29-21(23-16)24(14(2)25)18-6-4-5-7-19(18)27-3/h4-10,12H,11H2,1-3H3
InChIKeyXUIXVLXATYVXQX-UHFFFAOYSA-N
XLogP4.64
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-fluoro-4-methylbenzoate
CID 9386904
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-fluoro-4-methylbenzoate
CID 9386989
[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 4-butoxy-3-methoxybenzoate
CID 42983212
[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 4-fluoro-1-benzothiophene-2-carboxylate
CID 31660113
[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
N-[4-[(4-acetylphenoxy)methyl]-1,3-thiazol-2-yl]-N-(2-methoxyphenyl)acetamide
CID 31980575
[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 1H-indole-3-carboxylate
CID 27535390
[2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl 3,4-diethoxybenzoate
CID 16527883

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 3-fluoro-4-methylbenzoate?
The IUPAC name of [2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 3-fluoro-4-methylbenzoate (CID 9386935) is [2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 3-fluoro-4-methylbenzoate.
What is the SMILES notation for [2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 3-fluoro-4-methylbenzoate?
The canonical SMILES for [2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 3-fluoro-4-methylbenzoate is COc1ccccc1N(C(C)=O)c1nc(COC(=O)c2ccc(C)c(F)c2)cs1.
What is the InChIKey of [2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 3-fluoro-4-methylbenzoate?
The InChIKey is XUIXVLXATYVXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O4S/c1-13-8-9-15(10-17(13)22)20(26)28-11-16-12-29-21(23-16)24(14(2)25)18-6-4-5-7-19(18)27-3/h4-10,12H,11H2,1-3H3.
What are the key properties of [2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 3-fluoro-4-methylbenzoate?
[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 3-fluoro-4-methylbenzoate has a molecular weight of 414.46 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 3-fluoro-4-methylbenzoate is sourced from PubChem (CID 9386935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).