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

C25H24N2O3S — CID 67807566

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

methyl 3-[2-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-oxoethyl]benzoate (PubChem CID 67807566) has the molecular formula C25H24N2O3S and a molecular weight of 432.55 g/mol. Its IUPAC name is methyl 3-[2-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-oxoethyl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[2-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-oxoethyl]benzoate
• PubChem CID: 67807566
• Molecular Formula: C25H24N2O3S
• Molecular Weight: 432.55 g/mol
• Exact Mass: 432.15
• IUPAC Name: methyl 3-[2-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-oxoethyl]benzoate
• SMILES: COC(=O)c1cccc(CC(=O)Nc2cccc(/C=C/c3nc(C4CCC4)cs3)c2)c1
• InChI: InChI=1S/C25H24N2O3S/c1-30-25(29)20-9-2-6-18(13-20)15-23(28)26-21-10-3-5-17(14-21)11-12-24-27-22(16-31-24)19-7-4-8-19/h2-3,5-6,9-14,16,19H,4,7-8,15H2,1H3,(H,26,28)/b12-11+
• InChIKey: FZHPMKUGSPOJBB-VAWYXSNFSA-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 3-[2-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-oxoethyl]benzoate?

The IUPAC name of methyl 3-[2-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-oxoethyl]benzoate (CID 67807566) is methyl 3-[2-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-oxoethyl]benzoate.

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

The canonical SMILES for methyl 3-[2-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-oxoethyl]benzoate is COC(=O)c1cccc(CC(=O)Nc2cccc(/C=C/c3nc(C4CCC4)cs3)c2)c1.

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

The InChIKey is FZHPMKUGSPOJBB-VAWYXSNFSA-N. The full InChI is InChI=1S/C25H24N2O3S/c1-30-25(29)20-9-2-6-18(13-20)15-23(28)26-21-10-3-5-17(14-21)11-12-24-27-22(16-31-24)19-7-4-8-19/h2-3,5-6,9-14,16,19H,4,7-8,15H2,1H3,(H,26,28)/b12-11+.

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

methyl 3-[2-[3-[(E)-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 3-[2-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-oxoethyl]benzoate is sourced from PubChem (CID 67807566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).