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

C25H28N2O6S — CID 42983212

IUPAC[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 4-butoxy-3-methoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCc2csc(N(C(C)=O)c3ccccc3OC)n2)cc1OC
InChIInChI=1S/C25H28N2O6S/c1-5-6-13-32-22-12-11-18(14-23(22)31-4)24(29)33-15-19-16-34-25(26-19)27(17(2)28)20-9-7-8-10-21(20)30-3/h7-12,14,16H,5-6,13,15H2,1-4H3
InChIKeyKPZLCDHNQZVVLN-UHFFFAOYSA-N
MW484.57 g/mol
LogP5.38
Rot. Bonds11

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

[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 4-butoxy-3-methoxybenzoate (PubChem CID 42983212) has the molecular formula C25H28N2O6S and a molecular weight of 484.57 g/mol. Its IUPAC name is [2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 4-butoxy-3-methoxybenzoate.

Molecular Properties

Compound Name[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 4-butoxy-3-methoxybenzoate
PubChem CID42983212
Molecular FormulaC25H28N2O6S
Molecular Weight484.57 g/mol
Exact Mass484.17
IUPAC Name[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 4-butoxy-3-methoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCc2csc(N(C(C)=O)c3ccccc3OC)n2)cc1OC
InChIInChI=1S/C25H28N2O6S/c1-5-6-13-32-22-12-11-18(14-23(22)31-4)24(29)33-15-19-16-34-25(26-19)27(17(2)28)20-9-7-8-10-21(20)30-3/h7-12,14,16H,5-6,13,15H2,1-4H3
InChIKeyKPZLCDHNQZVVLN-UHFFFAOYSA-N
XLogP5.38
TPSA87.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.57
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-ethylanilino)-1,3-thiazol-4-yl]methyl 3,4-diethoxybenzoate
CID 16527883
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-acetamido-4,5-dimethoxybenzoate
CID 55311287
N-[4-[(4-formyl-2-methoxyphenoxy)methyl]-1,3-thiazol-2-yl]-N-(2-methoxyphenyl)acetamide
CID 38899618
[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 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7548719
[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-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 5-(2-chlorophenyl)furan-2-carboxylate
CID 43026778

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 4-butoxy-3-methoxybenzoate?
The IUPAC name of [2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 4-butoxy-3-methoxybenzoate (CID 42983212) is [2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 4-butoxy-3-methoxybenzoate.
What is the SMILES notation for [2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 4-butoxy-3-methoxybenzoate?
The canonical SMILES for [2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 4-butoxy-3-methoxybenzoate is CCCCOc1ccc(C(=O)OCc2csc(N(C(C)=O)c3ccccc3OC)n2)cc1OC.
What is the InChIKey of [2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 4-butoxy-3-methoxybenzoate?
The InChIKey is KPZLCDHNQZVVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O6S/c1-5-6-13-32-22-12-11-18(14-23(22)31-4)24(29)33-15-19-16-34-25(26-19)27(17(2)28)20-9-7-8-10-21(20)30-3/h7-12,14,16H,5-6,13,15H2,1-4H3.
What are the key properties of [2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 4-butoxy-3-methoxybenzoate?
[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 4-butoxy-3-methoxybenzoate has a molecular weight of 484.57 g/mol, XLogP of 5.38, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 4-butoxy-3-methoxybenzoate is sourced from PubChem (CID 42983212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).