methyl 2-[2-(4-chlorophenyl)-3-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C31H25ClN2O6S — CID 4698679

About methyl 2-[2-(4-chlorophenyl)-3-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[2-(4-chlorophenyl)-3-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4698679) has the molecular formula C31H25ClN2O6S and a molecular weight of 589.07 g/mol. Its IUPAC name is methyl 2-[2-(4-chlorophenyl)-3-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[2-(4-chlorophenyl)-3-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 4698679
• Molecular Formula: C31H25ClN2O6S
• Molecular Weight: 589.07 g/mol
• Exact Mass: 588.11
• IUPAC Name: methyl 2-[2-(4-chlorophenyl)-3-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: COC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc(OCc4ccccc4C)cc3)C2c2ccc(Cl)cc2)nc1C
• InChI: InChI=1S/C31H25ClN2O6S/c1-17-6-4-5-7-21(17)16-40-23-14-10-20(11-15-23)26(35)24-25(19-8-12-22(32)13-9-19)34(29(37)27(24)36)31-33-18(2)28(41-31)30(38)39-3/h4-15,25,35H,16H2,1-3H3
• InChIKey: HNMRWFLCJFAMFN-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.07
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[2-(4-chlorophenyl)-3-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of methyl 2-[2-(4-chlorophenyl)-3-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 4698679) is methyl 2-[2-(4-chlorophenyl)-3-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for methyl 2-[2-(4-chlorophenyl)-3-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc(OCc4ccccc4C)cc3)C2c2ccc(Cl)cc2)nc1C.

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

The InChIKey is HNMRWFLCJFAMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25ClN2O6S/c1-17-6-4-5-7-21(17)16-40-23-14-10-20(11-15-23)26(35)24-25(19-8-12-22(32)13-9-19)34(29(37)27(24)36)31-33-18(2)28(41-31)30(38)39-3/h4-15,25,35H,16H2,1-3H3.

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

methyl 2-[2-(4-chlorophenyl)-3-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 589.07 g/mol, XLogP of 6.41, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-(4-chlorophenyl)-3-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4698679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).