methyl 2-[(4E)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C29H24N2O6S2 — CID 6190602

About methyl 2-[(4E)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[(4E)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 6190602) has the molecular formula C29H24N2O6S2 and a molecular weight of 560.65 g/mol. Its IUPAC name is methyl 2-[(4E)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(4E)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 6190602
• Molecular Formula: C29H24N2O6S2
• Molecular Weight: 560.65 g/mol
• Exact Mass: 560.11
• IUPAC Name: methyl 2-[(4E)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCc4cccc(C)c4)cc3)C2c2cccs2)nc1C
• InChI: InChI=1S/C29H24N2O6S2/c1-16-6-4-7-18(14-16)15-37-20-11-9-19(10-12-20)24(32)22-23(21-8-5-13-38-21)31(27(34)25(22)33)29-30-17(2)26(39-29)28(35)36-3/h4-14,23,32H,15H2,1-3H3/b24-22+
• InChIKey: VLBVVAMUWXMJDY-ZNTNEXAZSA-N
• XLogP: 5.81
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.65
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4E)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of methyl 2-[(4E)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 6190602) is methyl 2-[(4E)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for methyl 2-[(4E)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for methyl 2-[(4E)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCc4cccc(C)c4)cc3)C2c2cccs2)nc1C.

What is the InChIKey of methyl 2-[(4E)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is VLBVVAMUWXMJDY-ZNTNEXAZSA-N. The full InChI is InChI=1S/C29H24N2O6S2/c1-16-6-4-7-18(14-16)15-37-20-11-9-19(10-12-20)24(32)22-23(21-8-5-13-38-21)31(27(34)25(22)33)29-30-17(2)26(39-29)28(35)36-3/h4-14,23,32H,15H2,1-3H3/b24-22+.

What are the key properties of methyl 2-[(4E)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

methyl 2-[(4E)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 560.65 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(4E)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 6190602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).