methyl (E)-2-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-3-(4-methylphenyl)prop-2-enoate

C27H23NO5S — CID 45138038

About methyl (E)-2-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-3-(4-methylphenyl)prop-2-enoate

methyl (E)-2-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-3-(4-methylphenyl)prop-2-enoate (PubChem CID 45138038) has the molecular formula C27H23NO5S and a molecular weight of 473.55 g/mol. Its IUPAC name is methyl (E)-2-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-2-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-3-(4-methylphenyl)prop-2-enoate
• PubChem CID: 45138038
• Molecular Formula: C27H23NO5S
• Molecular Weight: 473.55 g/mol
• Exact Mass: 473.13
• IUPAC Name: methyl (E)-2-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-3-(4-methylphenyl)prop-2-enoate
• SMILES: COC(=O)/C(=C/c1ccc(C)cc1)c1cccc(Oc2ccc(CC3SC(=O)NC3=O)cc2)c1
• InChI: InChI=1S/C27H23NO5S/c1-17-6-8-18(9-7-17)14-23(26(30)32-2)20-4-3-5-22(16-20)33-21-12-10-19(11-13-21)15-24-25(29)28-27(31)34-24/h3-14,16,24H,15H2,1-2H3,(H,28,29,31)/b23-14+
• InChIKey: QFZSSDSPUYDBAN-OEAKJJBVSA-N
• XLogP: 5.40
• TPSA: 81.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.55
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-3-(4-methylphenyl)prop-2-enoate?

The IUPAC name of methyl (E)-2-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-3-(4-methylphenyl)prop-2-enoate (CID 45138038) is methyl (E)-2-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-3-(4-methylphenyl)prop-2-enoate.

What is the SMILES notation for methyl (E)-2-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-3-(4-methylphenyl)prop-2-enoate?

The canonical SMILES for methyl (E)-2-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-3-(4-methylphenyl)prop-2-enoate is COC(=O)/C(=C/c1ccc(C)cc1)c1cccc(Oc2ccc(CC3SC(=O)NC3=O)cc2)c1.

What is the InChIKey of methyl (E)-2-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-3-(4-methylphenyl)prop-2-enoate?

The InChIKey is QFZSSDSPUYDBAN-OEAKJJBVSA-N. The full InChI is InChI=1S/C27H23NO5S/c1-17-6-8-18(9-7-17)14-23(26(30)32-2)20-4-3-5-22(16-20)33-21-12-10-19(11-13-21)15-24-25(29)28-27(31)34-24/h3-14,16,24H,15H2,1-2H3,(H,28,29,31)/b23-14+.

What are the key properties of methyl (E)-2-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-3-(4-methylphenyl)prop-2-enoate?

methyl (E)-2-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-3-(4-methylphenyl)prop-2-enoate has a molecular weight of 473.55 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-2-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 45138038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).