methyl 3-[3-[(E)-[3-[(2R)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate

C22H24N2O4S — CID 126017475

About methyl 3-[3-[(E)-[3-[(2R)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate

methyl 3-[3-[(E)-[3-[(2R)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate (PubChem CID 126017475) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is methyl 3-[3-[(E)-[3-[(2R)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[3-[(E)-[3-[(2R)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
• PubChem CID: 126017475
• Molecular Formula: C22H24N2O4S
• Molecular Weight: 412.51 g/mol
• Exact Mass: 412.15
• IUPAC Name: methyl 3-[3-[(E)-[3-[(2R)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
• SMILES: CC[C@@H](C)N1C(=O)S/C(=C/c2cc(C)n(-c3cccc(C(=O)OC)c3)c2C)C1=O
• InChI: InChI=1S/C22H24N2O4S/c1-6-13(2)24-20(25)19(29-22(24)27)12-17-10-14(3)23(15(17)4)18-9-7-8-16(11-18)21(26)28-5/h7-13H,6H2,1-5H3/b19-12+/t13-/m1/s1
• InChIKey: GBPWXVHPPCBIJI-KZKLBEMASA-N
• XLogP: 4.72
• TPSA: 68.61 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.51
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(E)-[3-[(2R)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?

The IUPAC name of methyl 3-[3-[(E)-[3-[(2R)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate (CID 126017475) is methyl 3-[3-[(E)-[3-[(2R)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate.

What is the SMILES notation for methyl 3-[3-[(E)-[3-[(2R)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?

The canonical SMILES for methyl 3-[3-[(E)-[3-[(2R)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate is CC[C@@H](C)N1C(=O)S/C(=C/c2cc(C)n(-c3cccc(C(=O)OC)c3)c2C)C1=O.

What is the InChIKey of methyl 3-[3-[(E)-[3-[(2R)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?

The InChIKey is GBPWXVHPPCBIJI-KZKLBEMASA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-6-13(2)24-20(25)19(29-22(24)27)12-17-10-14(3)23(15(17)4)18-9-7-8-16(11-18)21(26)28-5/h7-13H,6H2,1-5H3/b19-12+/t13-/m1/s1.

What are the key properties of methyl 3-[3-[(E)-[3-[(2R)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?

methyl 3-[3-[(E)-[3-[(2R)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate has a molecular weight of 412.51 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-[(E)-[3-[(2R)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate is sourced from PubChem (CID 126017475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).