methyl 2-[3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-(3,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C27H24N2O9S — CID 4508890

About methyl 2-[3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-(3,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-(3,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4508890) has the molecular formula C27H24N2O9S and a molecular weight of 552.56 g/mol. Its IUPAC name is methyl 2-[3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-(3,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-(3,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 4508890
• Molecular Formula: C27H24N2O9S
• Molecular Weight: 552.56 g/mol
• Exact Mass: 552.12
• IUPAC Name: methyl 2-[3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-(3,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: COC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc4c(c3)OCCO4)C2c2ccc(OC)c(OC)c2)nc1C
• InChI: InChI=1S/C27H24N2O9S/c1-13-24(26(33)36-4)39-27(28-13)29-21(14-5-7-16(34-2)18(11-14)35-3)20(23(31)25(29)32)22(30)15-6-8-17-19(12-15)38-10-9-37-17/h5-8,11-12,21,30H,9-10H2,1-4H3
• InChIKey: FBSZLBNJTNPTFH-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 133.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.56
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 methyl 2-[3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-(3,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of methyl 2-[3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-(3,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 4508890) is methyl 2-[3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-(3,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for methyl 2-[3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-(3,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for methyl 2-[3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-(3,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc4c(c3)OCCO4)C2c2ccc(OC)c(OC)c2)nc1C.

What is the InChIKey of methyl 2-[3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-(3,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is FBSZLBNJTNPTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O9S/c1-13-24(26(33)36-4)39-27(28-13)29-21(14-5-7-16(34-2)18(11-14)35-3)20(23(31)25(29)32)22(30)15-6-8-17-19(12-15)38-10-9-37-17/h5-8,11-12,21,30H,9-10H2,1-4H3.

What are the key properties of methyl 2-[3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-(3,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

methyl 2-[3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-(3,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 552.56 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-(3,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4508890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).