ethyl 2-[(4E,5R)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C35H34N2O9S — CID 99669684

About ethyl 2-[(4E,5R)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[(4E,5R)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 99669684) has the molecular formula C35H34N2O9S and a molecular weight of 658.73 g/mol. Its IUPAC name is ethyl 2-[(4E,5R)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(4E,5R)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 99669684
• Molecular Formula: C35H34N2O9S
• Molecular Weight: 658.73 g/mol
• Exact Mass: 658.20
• IUPAC Name: ethyl 2-[(4E,5R)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCc4ccccc4)c(C)c3)[C@H]2c2cc(OC)c(OC)c(OC)c2)nc1C
• InChI: InChI=1S/C35H34N2O9S/c1-7-45-34(41)32-20(3)36-35(47-32)37-28(23-16-25(42-4)31(44-6)26(17-23)43-5)27(30(39)33(37)40)29(38)22-13-14-24(19(2)15-22)46-18-21-11-9-8-10-12-21/h8-17,28,38H,7,18H2,1-6H3/b29-27+/t28-/m1/s1
• InChIKey: YYLBGXYSIQNAHO-DFXXOVSGSA-N
• XLogP: 6.17
• TPSA: 133.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	658.73
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-[(4E,5R)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[(4E,5R)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 99669684) is ethyl 2-[(4E,5R)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[(4E,5R)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 2-[(4E,5R)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCc4ccccc4)c(C)c3)[C@H]2c2cc(OC)c(OC)c(OC)c2)nc1C.

What is the InChIKey of ethyl 2-[(4E,5R)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is YYLBGXYSIQNAHO-DFXXOVSGSA-N. The full InChI is InChI=1S/C35H34N2O9S/c1-7-45-34(41)32-20(3)36-35(47-32)37-28(23-16-25(42-4)31(44-6)26(17-23)43-5)27(30(39)33(37)40)29(38)22-13-14-24(19(2)15-22)46-18-21-11-9-8-10-12-21/h8-17,28,38H,7,18H2,1-6H3/b29-27+/t28-/m1/s1.

What are the key properties of ethyl 2-[(4E,5R)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

ethyl 2-[(4E,5R)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 658.73 g/mol, XLogP of 6.17, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(4E,5R)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 99669684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).