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

C31H34N2O8S — CID 18812353

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

ethyl 2-[(3E)-2-(4-ethoxy-3-methoxyphenyl)-3-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 18812353) has the molecular formula C31H34N2O8S and a molecular weight of 594.69 g/mol. Its IUPAC name is ethyl 2-[(3E)-2-(4-ethoxy-3-methoxyphenyl)-3-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(3E)-2-(4-ethoxy-3-methoxyphenyl)-3-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 18812353
• Molecular Formula: C31H34N2O8S
• Molecular Weight: 594.69 g/mol
• Exact Mass: 594.20
• IUPAC Name: ethyl 2-[(3E)-2-(4-ethoxy-3-methoxyphenyl)-3-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCC(C)C)cc3)C2c2ccc(OCC)c(OC)c2)nc1C
• InChI: InChI=1S/C31H34N2O8S/c1-7-39-22-14-11-20(15-23(22)38-6)25-24(26(34)19-9-12-21(13-10-19)41-16-17(3)4)27(35)29(36)33(25)31-32-18(5)28(42-31)30(37)40-8-2/h9-15,17,25,34H,7-8,16H2,1-6H3/b26-24+
• InChIKey: HOHOWRRRXYCRAR-SHHOIMCASA-N
• XLogP: 5.70
• TPSA: 124.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.69
LogP ≤ 5	5.70
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-[(3E)-2-(4-ethoxy-3-methoxyphenyl)-3-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[(3E)-2-(4-ethoxy-3-methoxyphenyl)-3-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 18812353) is ethyl 2-[(3E)-2-(4-ethoxy-3-methoxyphenyl)-3-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for ethyl 2-[(3E)-2-(4-ethoxy-3-methoxyphenyl)-3-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCC(C)C)cc3)C2c2ccc(OCC)c(OC)c2)nc1C.

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

The InChIKey is HOHOWRRRXYCRAR-SHHOIMCASA-N. The full InChI is InChI=1S/C31H34N2O8S/c1-7-39-22-14-11-20(15-23(22)38-6)25-24(26(34)19-9-12-21(13-10-19)41-16-17(3)4)27(35)29(36)33(25)31-32-18(5)28(42-31)30(37)40-8-2/h9-15,17,25,34H,7-8,16H2,1-6H3/b26-24+.

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

ethyl 2-[(3E)-2-(4-ethoxy-3-methoxyphenyl)-3-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 594.69 g/mol, XLogP of 5.70, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(3E)-2-(4-ethoxy-3-methoxyphenyl)-3-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 18812353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).