N-[3-[3-(2,3-dihydro-1H-inden-5-yl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3-nitrobenzamide

C25H21N3O4S — CID 42806172

About N-[3-[3-(2,3-dihydro-1H-inden-5-yl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3-nitrobenzamide

N-[3-[3-(2,3-dihydro-1H-inden-5-yl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3-nitrobenzamide (PubChem CID 42806172) has the molecular formula C25H21N3O4S and a molecular weight of 459.53 g/mol. Its IUPAC name is N-[3-[3-(2,3-dihydro-1H-inden-5-yl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[3-[3-(2,3-dihydro-1H-inden-5-yl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3-nitrobenzamide
• PubChem CID: 42806172
• Molecular Formula: C25H21N3O4S
• Molecular Weight: 459.53 g/mol
• Exact Mass: 459.13
• IUPAC Name: N-[3-[3-(2,3-dihydro-1H-inden-5-yl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3-nitrobenzamide
• SMILES: O=C(Nc1cccc(C2SCC(=O)N2c2ccc3c(c2)CCC3)c1)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C25H21N3O4S/c29-23-15-33-25(27(23)21-11-10-16-4-1-5-17(16)13-21)19-7-2-8-20(12-19)26-24(30)18-6-3-9-22(14-18)28(31)32/h2-3,6-14,25H,1,4-5,15H2,(H,26,30)
• InChIKey: KOYHLGOHBRJDJA-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 92.55 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	459.53
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(2,3-dihydro-1H-inden-5-yl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3-nitrobenzamide?

The IUPAC name of N-[3-[3-(2,3-dihydro-1H-inden-5-yl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3-nitrobenzamide (CID 42806172) is N-[3-[3-(2,3-dihydro-1H-inden-5-yl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3-nitrobenzamide.

What is the SMILES notation for N-[3-[3-(2,3-dihydro-1H-inden-5-yl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3-nitrobenzamide?

The canonical SMILES for N-[3-[3-(2,3-dihydro-1H-inden-5-yl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3-nitrobenzamide is O=C(Nc1cccc(C2SCC(=O)N2c2ccc3c(c2)CCC3)c1)c1cccc([N+](=O)[O-])c1.

What is the InChIKey of N-[3-[3-(2,3-dihydro-1H-inden-5-yl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3-nitrobenzamide?

The InChIKey is KOYHLGOHBRJDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4S/c29-23-15-33-25(27(23)21-11-10-16-4-1-5-17(16)13-21)19-7-2-8-20(12-19)26-24(30)18-6-3-9-22(14-18)28(31)32/h2-3,6-14,25H,1,4-5,15H2,(H,26,30).

What are the key properties of N-[3-[3-(2,3-dihydro-1H-inden-5-yl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3-nitrobenzamide?

N-[3-[3-(2,3-dihydro-1H-inden-5-yl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3-nitrobenzamide has a molecular weight of 459.53 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-(2,3-dihydro-1H-inden-5-yl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3-nitrobenzamide is sourced from PubChem (CID 42806172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).