prop-2-enyl 2-[3-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C30H30N2O7S — CID 4070255

About prop-2-enyl 2-[3-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

prop-2-enyl 2-[3-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4070255) has the molecular formula C30H30N2O7S and a molecular weight of 562.64 g/mol. Its IUPAC name is prop-2-enyl 2-[3-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 2-[3-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 4070255
• Molecular Formula: C30H30N2O7S
• Molecular Weight: 562.64 g/mol
• Exact Mass: 562.18
• IUPAC Name: prop-2-enyl 2-[3-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-2-(4-methoxyphenyl)-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(OCCC)c(C)c3)C2c2ccc(OC)cc2)nc1C
• InChI: InChI=1S/C30H30N2O7S/c1-6-14-38-22-13-10-20(16-17(22)3)25(33)23-24(19-8-11-21(37-5)12-9-19)32(28(35)26(23)34)30-31-18(4)27(40-30)29(36)39-15-7-2/h7-13,16,24,33H,2,6,14-15H2,1,3-5H3
• InChIKey: NEUFEYWOILXWGE-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 115.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.64
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[3-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of prop-2-enyl 2-[3-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 4070255) is prop-2-enyl 2-[3-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for prop-2-enyl 2-[3-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for prop-2-enyl 2-[3-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-2-(4-methoxyphenyl)-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(OCCC)c(C)c3)C2c2ccc(OC)cc2)nc1C.

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

The InChIKey is NEUFEYWOILXWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O7S/c1-6-14-38-22-13-10-20(16-17(22)3)25(33)23-24(19-8-11-21(37-5)12-9-19)32(28(35)26(23)34)30-31-18(4)27(40-30)29(36)39-15-7-2/h7-13,16,24,33H,2,6,14-15H2,1,3-5H3.

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

prop-2-enyl 2-[3-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 562.64 g/mol, XLogP of 5.53, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-[3-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4070255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).