2-[3-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetic acid

C26H31N3O3S — CID 3892539

About 2-[3-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetic acid

2-[3-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetic acid (PubChem CID 3892539) has the molecular formula C26H31N3O3S and a molecular weight of 465.62 g/mol. Its IUPAC name is 2-[3-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetic acid
• PubChem CID: 3892539
• Molecular Formula: C26H31N3O3S
• Molecular Weight: 465.62 g/mol
• Exact Mass: 465.21
• IUPAC Name: 2-[3-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetic acid
• SMILES: O=C(O)Cn1cc(C=C2S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)c2ccccc21
• InChI: InChI=1S/C26H31N3O3S/c30-24(31)17-28-16-18(21-13-7-8-14-22(21)28)15-23-25(32)29(20-11-5-2-6-12-20)26(33-23)27-19-9-3-1-4-10-19/h7-8,13-16,19-20H,1-6,9-12,17H2,(H,30,31)/b23-15?,27-26-
• InChIKey: UWGAAFZQDQLMQU-REZWCUHSSA-N
• XLogP: 5.66
• TPSA: 74.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.62
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetic acid?

The IUPAC name of 2-[3-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetic acid (CID 3892539) is 2-[3-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetic acid.

What is the SMILES notation for 2-[3-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetic acid?

The canonical SMILES for 2-[3-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetic acid is O=C(O)Cn1cc(C=C2S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)c2ccccc21.

What is the InChIKey of 2-[3-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetic acid?

The InChIKey is UWGAAFZQDQLMQU-REZWCUHSSA-N. The full InChI is InChI=1S/C26H31N3O3S/c30-24(31)17-28-16-18(21-13-7-8-14-22(21)28)15-23-25(32)29(20-11-5-2-6-12-20)26(33-23)27-19-9-3-1-4-10-19/h7-8,13-16,19-20H,1-6,9-12,17H2,(H,30,31)/b23-15?,27-26-.

What are the key properties of 2-[3-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetic acid?

2-[3-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetic acid has a molecular weight of 465.62 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetic acid is sourced from PubChem (CID 3892539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).