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

C25H24N2O4S — CID 3593448

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

methyl 3-[[3-[(3-butan-2-yl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzoate (PubChem CID 3593448) has the molecular formula C25H24N2O4S and a molecular weight of 448.54 g/mol. Its IUPAC name is methyl 3-[[3-[(3-butan-2-yl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[[3-[(3-butan-2-yl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzoate
• PubChem CID: 3593448
• Molecular Formula: C25H24N2O4S
• Molecular Weight: 448.54 g/mol
• Exact Mass: 448.15
• IUPAC Name: methyl 3-[[3-[(3-butan-2-yl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzoate
• SMILES: CCC(C)N1C(=O)SC(=Cc2cn(Cc3cccc(C(=O)OC)c3)c3ccccc23)C1=O
• InChI: InChI=1S/C25H24N2O4S/c1-4-16(2)27-23(28)22(32-25(27)30)13-19-15-26(21-11-6-5-10-20(19)21)14-17-8-7-9-18(12-17)24(29)31-3/h5-13,15-16H,4,14H2,1-3H3
• InChIKey: JBIOWDSIIBTIOV-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 68.61 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.54
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 3-[[3-[(3-butan-2-yl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzoate?

The IUPAC name of methyl 3-[[3-[(3-butan-2-yl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzoate (CID 3593448) is methyl 3-[[3-[(3-butan-2-yl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzoate.

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

The canonical SMILES for methyl 3-[[3-[(3-butan-2-yl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzoate is CCC(C)N1C(=O)SC(=Cc2cn(Cc3cccc(C(=O)OC)c3)c3ccccc23)C1=O.

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

The InChIKey is JBIOWDSIIBTIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4S/c1-4-16(2)27-23(28)22(32-25(27)30)13-19-15-26(21-11-6-5-10-20(19)21)14-17-8-7-9-18(12-17)24(29)31-3/h5-13,15-16H,4,14H2,1-3H3.

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

methyl 3-[[3-[(3-butan-2-yl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzoate has a molecular weight of 448.54 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[3-[(3-butan-2-yl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzoate is sourced from PubChem (CID 3593448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).