methyl 4-[2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-oxoethyl]benzoate

C25H24N2O3S — CID 54043596

About methyl 4-[2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-oxoethyl]benzoate

methyl 4-[2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-oxoethyl]benzoate (PubChem CID 54043596) has the molecular formula C25H24N2O3S and a molecular weight of 432.55 g/mol. Its IUPAC name is methyl 4-[2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-oxoethyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-oxoethyl]benzoate
• PubChem CID: 54043596
• Molecular Formula: C25H24N2O3S
• Molecular Weight: 432.55 g/mol
• Exact Mass: 432.15
• IUPAC Name: methyl 4-[2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-oxoethyl]benzoate
• SMILES: COC(=O)c1ccc(CC(=O)Nc2cccc(C=Cc3nc(C4CCC4)cs3)c2)cc1
• InChI: InChI=1S/C25H24N2O3S/c1-30-25(29)20-11-8-18(9-12-20)15-23(28)26-21-7-2-4-17(14-21)10-13-24-27-22(16-31-24)19-5-3-6-19/h2,4,7-14,16,19H,3,5-6,15H2,1H3,(H,26,28)
• InChIKey: LOAQEWFZKOWCML-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 68.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.55
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-oxoethyl]benzoate?

The IUPAC name of methyl 4-[2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-oxoethyl]benzoate (CID 54043596) is methyl 4-[2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-oxoethyl]benzoate.

What is the SMILES notation for methyl 4-[2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-oxoethyl]benzoate?

The canonical SMILES for methyl 4-[2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-oxoethyl]benzoate is COC(=O)c1ccc(CC(=O)Nc2cccc(C=Cc3nc(C4CCC4)cs3)c2)cc1.

What is the InChIKey of methyl 4-[2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-oxoethyl]benzoate?

The InChIKey is LOAQEWFZKOWCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3S/c1-30-25(29)20-11-8-18(9-12-20)15-23(28)26-21-7-2-4-17(14-21)10-13-24-27-22(16-31-24)19-5-3-6-19/h2,4,7-14,16,19H,3,5-6,15H2,1H3,(H,26,28).

What are the key properties of methyl 4-[2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-oxoethyl]benzoate?

methyl 4-[2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-oxoethyl]benzoate has a molecular weight of 432.55 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-oxoethyl]benzoate is sourced from PubChem (CID 54043596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).