ethyl 2-[(4E,5S)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2,3-dioxo-5-(4-propan-2-ylphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C30H30N2O6S — CID 98381280

About ethyl 2-[(4E,5S)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2,3-dioxo-5-(4-propan-2-ylphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[(4E,5S)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2,3-dioxo-5-(4-propan-2-ylphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 98381280) has the molecular formula C30H30N2O6S and a molecular weight of 546.65 g/mol. Its IUPAC name is ethyl 2-[(4E,5S)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2,3-dioxo-5-(4-propan-2-ylphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(4E,5S)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2,3-dioxo-5-(4-propan-2-ylphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 98381280
• Molecular Formula: C30H30N2O6S
• Molecular Weight: 546.65 g/mol
• Exact Mass: 546.18
• IUPAC Name: ethyl 2-[(4E,5S)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2,3-dioxo-5-(4-propan-2-ylphenyl)pyrrolidin-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(C(C)C)cc2)nc1C
• InChI: InChI=1S/C30H30N2O6S/c1-6-37-29(36)27-17(5)31-30(39-27)32-24(19-9-7-18(8-10-19)15(2)3)23(26(34)28(32)35)25(33)20-11-12-22-21(14-20)13-16(4)38-22/h7-12,14-16,24,33H,6,13H2,1-5H3/b25-23+/t16-,24-/m0/s1
• InChIKey: FYKAOPJNFUYTGC-CIKQMSCWSA-N
• XLogP: 5.70
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.65
LogP ≤ 5	5.70
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 ethyl 2-[(4E,5S)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2,3-dioxo-5-(4-propan-2-ylphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[(4E,5S)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2,3-dioxo-5-(4-propan-2-ylphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 98381280) is ethyl 2-[(4E,5S)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2,3-dioxo-5-(4-propan-2-ylphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[(4E,5S)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2,3-dioxo-5-(4-propan-2-ylphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 2-[(4E,5S)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2,3-dioxo-5-(4-propan-2-ylphenyl)pyrrolidin-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(C(C)C)cc2)nc1C.

What is the InChIKey of ethyl 2-[(4E,5S)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2,3-dioxo-5-(4-propan-2-ylphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is FYKAOPJNFUYTGC-CIKQMSCWSA-N. The full InChI is InChI=1S/C30H30N2O6S/c1-6-37-29(36)27-17(5)31-30(39-27)32-24(19-9-7-18(8-10-19)15(2)3)23(26(34)28(32)35)25(33)20-11-12-22-21(14-20)13-16(4)38-22/h7-12,14-16,24,33H,6,13H2,1-5H3/b25-23+/t16-,24-/m0/s1.

What are the key properties of ethyl 2-[(4E,5S)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2,3-dioxo-5-(4-propan-2-ylphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

ethyl 2-[(4E,5S)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2,3-dioxo-5-(4-propan-2-ylphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 546.65 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(4E,5S)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2,3-dioxo-5-(4-propan-2-ylphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 98381280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).