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

C30H32N2O7S — CID 6287044

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

ethyl 2-[(3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-[3-(3-methylbutoxy)phenyl]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 6287044) has the molecular formula C30H32N2O7S and a molecular weight of 564.66 g/mol. Its IUPAC name is ethyl 2-[(3E)-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: ethyl 2-[(3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-[3-(3-methylbutoxy)phenyl]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 6287044
• Molecular Formula: C30H32N2O7S
• Molecular Weight: 564.66 g/mol
• Exact Mass: 564.19
• IUPAC Name: ethyl 2-[(3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-[3-(3-methylbutoxy)phenyl]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3)C2c2cccc(OCCC(C)C)c2)nc1C
• InChI: InChI=1S/C30H32N2O7S/c1-6-38-29(36)27-18(4)31-30(40-27)32-24(20-8-7-9-22(16-20)39-15-14-17(2)3)23(26(34)28(32)35)25(33)19-10-12-21(37-5)13-11-19/h7-13,16-17,24,33H,6,14-15H2,1-5H3/b25-23+
• InChIKey: RWHFFXFVNSBYNL-WJTDDFOZSA-N
• XLogP: 5.69
• TPSA: 115.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.66
LogP ≤ 5	5.69
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 ethyl 2-[(3E)-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 ethyl 2-[(3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-[3-(3-methylbutoxy)phenyl]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 6287044) is ethyl 2-[(3E)-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 ethyl 2-[(3E)-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 ethyl 2-[(3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-[3-(3-methylbutoxy)phenyl]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3)C2c2cccc(OCCC(C)C)c2)nc1C.

What is the InChIKey of ethyl 2-[(3E)-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 RWHFFXFVNSBYNL-WJTDDFOZSA-N. The full InChI is InChI=1S/C30H32N2O7S/c1-6-38-29(36)27-18(4)31-30(40-27)32-24(20-8-7-9-22(16-20)39-15-14-17(2)3)23(26(34)28(32)35)25(33)19-10-12-21(37-5)13-11-19/h7-13,16-17,24,33H,6,14-15H2,1-5H3/b25-23+.

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

ethyl 2-[(3E)-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 564.66 g/mol, XLogP of 5.69, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(3E)-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 6287044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).