methyl 2-[3-[hydroxy-(4-methoxyphenyl)methylidene]-2-[3-(3-methylbutoxy)phenyl]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C29H30N2O7S — CID 5158431

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

methyl 2-[3-[hydroxy-(4-methoxyphenyl)methylidene]-2-[3-(3-methylbutoxy)phenyl]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 5158431) has the molecular formula C29H30N2O7S and a molecular weight of 550.63 g/mol. Its IUPAC name is methyl 2-[3-[hydroxy-(4-methoxyphenyl)methylidene]-2-[3-(3-methylbutoxy)phenyl]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[3-[hydroxy-(4-methoxyphenyl)methylidene]-2-[3-(3-methylbutoxy)phenyl]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 5158431
• Molecular Formula: C29H30N2O7S
• Molecular Weight: 550.63 g/mol
• Exact Mass: 550.18
• IUPAC Name: methyl 2-[3-[hydroxy-(4-methoxyphenyl)methylidene]-2-[3-(3-methylbutoxy)phenyl]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: COC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc(OC)cc3)C2c2cccc(OCCC(C)C)c2)nc1C
• InChI: InChI=1S/C29H30N2O7S/c1-16(2)13-14-38-21-8-6-7-19(15-21)23-22(24(32)18-9-11-20(36-4)12-10-18)25(33)27(34)31(23)29-30-17(3)26(39-29)28(35)37-5/h6-12,15-16,23,32H,13-14H2,1-5H3
• InChIKey: ITXJBPVHYLRMSY-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 115.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.63
LogP ≤ 5	5.30
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-[3-[hydroxy-(4-methoxyphenyl)methylidene]-2-[3-(3-methylbutoxy)phenyl]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of methyl 2-[3-[hydroxy-(4-methoxyphenyl)methylidene]-2-[3-(3-methylbutoxy)phenyl]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 5158431) is methyl 2-[3-[hydroxy-(4-methoxyphenyl)methylidene]-2-[3-(3-methylbutoxy)phenyl]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for methyl 2-[3-[hydroxy-(4-methoxyphenyl)methylidene]-2-[3-(3-methylbutoxy)phenyl]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc(OC)cc3)C2c2cccc(OCCC(C)C)c2)nc1C.

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

The InChIKey is ITXJBPVHYLRMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O7S/c1-16(2)13-14-38-21-8-6-7-19(15-21)23-22(24(32)18-9-11-20(36-4)12-10-18)25(33)27(34)31(23)29-30-17(3)26(39-29)28(35)37-5/h6-12,15-16,23,32H,13-14H2,1-5H3.

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

methyl 2-[3-[hydroxy-(4-methoxyphenyl)methylidene]-2-[3-(3-methylbutoxy)phenyl]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 550.63 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[hydroxy-(4-methoxyphenyl)methylidene]-2-[3-(3-methylbutoxy)phenyl]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 5158431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).