prop-2-enyl 2-[(3E)-2-(2,4-dimethoxyphenyl)-3-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C31H32N2O8S — CID 18812458

About prop-2-enyl 2-[(3E)-2-(2,4-dimethoxyphenyl)-3-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

prop-2-enyl 2-[(3E)-2-(2,4-dimethoxyphenyl)-3-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 18812458) has the molecular formula C31H32N2O8S and a molecular weight of 592.67 g/mol. Its IUPAC name is prop-2-enyl 2-[(3E)-2-(2,4-dimethoxyphenyl)-3-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 2-[(3E)-2-(2,4-dimethoxyphenyl)-3-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 18812458
• Molecular Formula: C31H32N2O8S
• Molecular Weight: 592.67 g/mol
• Exact Mass: 592.19
• IUPAC Name: prop-2-enyl 2-[(3E)-2-(2,4-dimethoxyphenyl)-3-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCC(C)C)cc3)C2c2ccc(OC)cc2OC)nc1C
• InChI: InChI=1S/C31H32N2O8S/c1-7-14-40-30(37)28-18(4)32-31(42-28)33-25(22-13-12-21(38-5)15-23(22)39-6)24(27(35)29(33)36)26(34)19-8-10-20(11-9-19)41-16-17(2)3/h7-13,15,17,25,34H,1,14,16H2,2-6H3/b26-24+
• InChIKey: YQEWMWLIIQBLGR-SHHOIMCASA-N
• XLogP: 5.47
• 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	592.67
LogP ≤ 5	5.47
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[(3E)-2-(2,4-dimethoxyphenyl)-3-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of prop-2-enyl 2-[(3E)-2-(2,4-dimethoxyphenyl)-3-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 18812458) is prop-2-enyl 2-[(3E)-2-(2,4-dimethoxyphenyl)-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 prop-2-enyl 2-[(3E)-2-(2,4-dimethoxyphenyl)-3-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for prop-2-enyl 2-[(3E)-2-(2,4-dimethoxyphenyl)-3-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCC(C)C)cc3)C2c2ccc(OC)cc2OC)nc1C.

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

The InChIKey is YQEWMWLIIQBLGR-SHHOIMCASA-N. The full InChI is InChI=1S/C31H32N2O8S/c1-7-14-40-30(37)28-18(4)32-31(42-28)33-25(22-13-12-21(38-5)15-23(22)39-6)24(27(35)29(33)36)26(34)19-8-10-20(11-9-19)41-16-17(2)3/h7-13,15,17,25,34H,1,14,16H2,2-6H3/b26-24+.

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

prop-2-enyl 2-[(3E)-2-(2,4-dimethoxyphenyl)-3-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 592.67 g/mol, XLogP of 5.47, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-[(3E)-2-(2,4-dimethoxyphenyl)-3-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 18812458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).