methyl 3-[5-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoate

C25H22N2O5S — CID 137079494

About methyl 3-[5-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoate

methyl 3-[5-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoate (PubChem CID 137079494) has the molecular formula C25H22N2O5S and a molecular weight of 462.53 g/mol. Its IUPAC name is methyl 3-[5-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoate.

Molecular Properties

• Compound Name: methyl 3-[5-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoate
• PubChem CID: 137079494
• Molecular Formula: C25H22N2O5S
• Molecular Weight: 462.53 g/mol
• Exact Mass: 462.12
• IUPAC Name: methyl 3-[5-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoate
• SMILES: CCOc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(-c4cccc(C(=O)OC)c4C)o3)S2)cc1
• InChI: InChI=1S/C25H22N2O5S/c1-4-31-17-10-8-16(9-11-17)26-25-27-23(28)22(33-25)14-18-12-13-21(32-18)19-6-5-7-20(15(19)2)24(29)30-3/h5-14H,4H2,1-3H3,(H,26,27,28)/b22-14+
• InChIKey: VHJJYYIKKSHSSW-HYARGMPZSA-N
• XLogP: 5.33
• TPSA: 90.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.53
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoate?

The IUPAC name of methyl 3-[5-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoate (CID 137079494) is methyl 3-[5-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoate.

What is the SMILES notation for methyl 3-[5-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoate?

The canonical SMILES for methyl 3-[5-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoate is CCOc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(-c4cccc(C(=O)OC)c4C)o3)S2)cc1.

What is the InChIKey of methyl 3-[5-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoate?

The InChIKey is VHJJYYIKKSHSSW-HYARGMPZSA-N. The full InChI is InChI=1S/C25H22N2O5S/c1-4-31-17-10-8-16(9-11-17)26-25-27-23(28)22(33-25)14-18-12-13-21(32-18)19-6-5-7-20(15(19)2)24(29)30-3/h5-14H,4H2,1-3H3,(H,26,27,28)/b22-14+.

What are the key properties of methyl 3-[5-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoate?

methyl 3-[5-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoate has a molecular weight of 462.53 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[5-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoate is sourced from PubChem (CID 137079494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).