ethyl 2-[(2R,3E)-2-(3,4-diethoxyphenyl)-3-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C31H32N2O8S — CID 98380801

About ethyl 2-[(2R,3E)-2-(3,4-diethoxyphenyl)-3-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[(2R,3E)-2-(3,4-diethoxyphenyl)-3-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 98380801) has the molecular formula C31H32N2O8S and a molecular weight of 592.67 g/mol. Its IUPAC name is ethyl 2-[(2R,3E)-2-(3,4-diethoxyphenyl)-3-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(2R,3E)-2-(3,4-diethoxyphenyl)-3-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 98380801
• Molecular Formula: C31H32N2O8S
• Molecular Weight: 592.67 g/mol
• Exact Mass: 592.19
• IUPAC Name: ethyl 2-[(2R,3E)-2-(3,4-diethoxyphenyl)-3-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2ccc(OCC)c(OCC)c2)nc1C
• InChI: InChI=1S/C31H32N2O8S/c1-6-38-22-12-9-18(15-23(22)39-7-2)25-24(26(34)19-10-11-21-20(14-19)13-16(4)41-21)27(35)29(36)33(25)31-32-17(5)28(42-31)30(37)40-8-3/h9-12,14-16,25,34H,6-8,13H2,1-5H3/b26-24+/t16-,25-/m1/s1
• InChIKey: MOEWHYVMYSZBCK-QNIVJUIWSA-N
• XLogP: 5.38
• TPSA: 124.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.67
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[(2R,3E)-2-(3,4-diethoxyphenyl)-3-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[(2R,3E)-2-(3,4-diethoxyphenyl)-3-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 98380801) is ethyl 2-[(2R,3E)-2-(3,4-diethoxyphenyl)-3-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[(2R,3E)-2-(3,4-diethoxyphenyl)-3-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 2-[(2R,3E)-2-(3,4-diethoxyphenyl)-3-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2ccc(OCC)c(OCC)c2)nc1C.

What is the InChIKey of ethyl 2-[(2R,3E)-2-(3,4-diethoxyphenyl)-3-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is MOEWHYVMYSZBCK-QNIVJUIWSA-N. The full InChI is InChI=1S/C31H32N2O8S/c1-6-38-22-12-9-18(15-23(22)39-7-2)25-24(26(34)19-10-11-21-20(14-19)13-16(4)41-21)27(35)29(36)33(25)31-32-17(5)28(42-31)30(37)40-8-3/h9-12,14-16,25,34H,6-8,13H2,1-5H3/b26-24+/t16-,25-/m1/s1.

What are the key properties of ethyl 2-[(2R,3E)-2-(3,4-diethoxyphenyl)-3-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

ethyl 2-[(2R,3E)-2-(3,4-diethoxyphenyl)-3-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 592.67 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(2R,3E)-2-(3,4-diethoxyphenyl)-3-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 98380801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).