2-[3-[[3-(furan-2-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid

C25H19N3O4S — CID 5024109

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

2-[3-[[3-(furan-2-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid (PubChem CID 5024109) has the molecular formula C25H19N3O4S and a molecular weight of 457.51 g/mol. Its IUPAC name is 2-[3-[[3-(furan-2-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[[3-(furan-2-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid
• PubChem CID: 5024109
• Molecular Formula: C25H19N3O4S
• Molecular Weight: 457.51 g/mol
• Exact Mass: 457.11
• IUPAC Name: 2-[3-[[3-(furan-2-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid
• SMILES: O=C(O)Cn1cc(C=C2S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)c2ccccc21
• InChI: InChI=1S/C25H19N3O4S/c29-23(30)16-27-14-17(20-10-4-5-11-21(20)27)13-22-24(31)28(15-19-9-6-12-32-19)25(33-22)26-18-7-2-1-3-8-18/h1-14H,15-16H2,(H,29,30)/b22-13?,26-25-
• InChIKey: DIBKSAGYUSSPQZ-PISSCQFASA-N
• XLogP: 5.12
• TPSA: 88.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.51
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(furan-2-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid?

The IUPAC name of 2-[3-[[3-(furan-2-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid (CID 5024109) is 2-[3-[[3-(furan-2-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid.

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

The canonical SMILES for 2-[3-[[3-(furan-2-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid is O=C(O)Cn1cc(C=C2S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)c2ccccc21.

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

The InChIKey is DIBKSAGYUSSPQZ-PISSCQFASA-N. The full InChI is InChI=1S/C25H19N3O4S/c29-23(30)16-27-14-17(20-10-4-5-11-21(20)27)13-22-24(31)28(15-19-9-6-12-32-19)25(33-22)26-18-7-2-1-3-8-18/h1-14H,15-16H2,(H,29,30)/b22-13?,26-25-.

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

2-[3-[[3-(furan-2-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid has a molecular weight of 457.51 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[3-(furan-2-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid is sourced from PubChem (CID 5024109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).