[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethoxy)benzoate

C24H28N2O4S — CID 18290647

About [2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethoxy)benzoate

[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethoxy)benzoate (PubChem CID 18290647) has the molecular formula C24H28N2O4S and a molecular weight of 440.57 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethoxy)benzoate.

Molecular Properties

• Compound Name: [2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethoxy)benzoate
• PubChem CID: 18290647
• Molecular Formula: C24H28N2O4S
• Molecular Weight: 440.57 g/mol
• Exact Mass: 440.18
• IUPAC Name: [2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethoxy)benzoate
• SMILES: Cc1cc(C(=O)COC(=O)c2ccc(OCc3cscn3)cc2)c(C)n1CCC(C)C
• InChI: InChI=1S/C24H28N2O4S/c1-16(2)9-10-26-17(3)11-22(18(26)4)23(27)13-30-24(28)19-5-7-21(8-6-19)29-12-20-14-31-15-25-20/h5-8,11,14-16H,9-10,12-13H2,1-4H3
• InChIKey: KLEQSGQKQCIVPJ-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 70.42 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.57
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethoxy)benzoate?

The IUPAC name of [2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethoxy)benzoate (CID 18290647) is [2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethoxy)benzoate.

What is the SMILES notation for [2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethoxy)benzoate?

The canonical SMILES for [2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethoxy)benzoate is Cc1cc(C(=O)COC(=O)c2ccc(OCc3cscn3)cc2)c(C)n1CCC(C)C.

What is the InChIKey of [2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethoxy)benzoate?

The InChIKey is KLEQSGQKQCIVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4S/c1-16(2)9-10-26-17(3)11-22(18(26)4)23(27)13-30-24(28)19-5-7-21(8-6-19)29-12-20-14-31-15-25-20/h5-8,11,14-16H,9-10,12-13H2,1-4H3.

What are the key properties of [2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethoxy)benzoate?

[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethoxy)benzoate has a molecular weight of 440.57 g/mol, XLogP of 5.23, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethoxy)benzoate is sourced from PubChem (CID 18290647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).