methyl 5-[2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate

C24H25N3O7S — CID 55834732

About methyl 5-[2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate

methyl 5-[2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate (PubChem CID 55834732) has the molecular formula C24H25N3O7S and a molecular weight of 499.55 g/mol. Its IUPAC name is methyl 5-[2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate
• PubChem CID: 55834732
• Molecular Formula: C24H25N3O7S
• Molecular Weight: 499.55 g/mol
• Exact Mass: 499.14
• IUPAC Name: methyl 5-[2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate
• SMILES: CCCc1c(C(=O)NCCN2C(=O)SC(=Cc3ccc4c(c3)OCO4)C2=O)[nH]c(C)c1C(=O)OC
• InChI: InChI=1S/C24H25N3O7S/c1-4-5-15-19(23(30)32-3)13(2)26-20(15)21(28)25-8-9-27-22(29)18(35-24(27)31)11-14-6-7-16-17(10-14)34-12-33-16/h6-7,10-11,26H,4-5,8-9,12H2,1-3H3,(H,25,28)
• InChIKey: WDJLGPGRCCRMSM-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 127.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.55
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate?

The IUPAC name of methyl 5-[2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate (CID 55834732) is methyl 5-[2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate.

What is the SMILES notation for methyl 5-[2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate?

The canonical SMILES for methyl 5-[2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate is CCCc1c(C(=O)NCCN2C(=O)SC(=Cc3ccc4c(c3)OCO4)C2=O)[nH]c(C)c1C(=O)OC.

What is the InChIKey of methyl 5-[2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate?

The InChIKey is WDJLGPGRCCRMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O7S/c1-4-5-15-19(23(30)32-3)13(2)26-20(15)21(28)25-8-9-27-22(29)18(35-24(27)31)11-14-6-7-16-17(10-14)34-12-33-16/h6-7,10-11,26H,4-5,8-9,12H2,1-3H3,(H,25,28).

What are the key properties of methyl 5-[2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate?

methyl 5-[2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate has a molecular weight of 499.55 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 55834732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).