6-[5-[3-[6-(2-nitroanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-nitrophenyl)hexanamide

C30H30N6O8S4 — CID 4756464

About 6-[5-[3-[6-(2-nitroanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-nitrophenyl)hexanamide

6-[5-[3-[6-(2-nitroanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-nitrophenyl)hexanamide (PubChem CID 4756464) has the molecular formula C30H30N6O8S4 and a molecular weight of 730.87 g/mol. Its IUPAC name is 6-[5-[3-[6-(2-nitroanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-nitrophenyl)hexanamide.

Molecular Properties

• Compound Name: 6-[5-[3-[6-(2-nitroanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-nitrophenyl)hexanamide
• PubChem CID: 4756464
• Molecular Formula: C30H30N6O8S4
• Molecular Weight: 730.87 g/mol
• Exact Mass: 730.10
• IUPAC Name: 6-[5-[3-[6-(2-nitroanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-nitrophenyl)hexanamide
• SMILES: O=C(CCCCCN1C(=O)C(=C2SC(=S)N(CCCCCC(=O)Nc3ccccc3[N+](=O)[O-])C2=O)SC1=S)Nc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C30H30N6O8S4/c37-23(31-19-11-5-7-13-21(19)35(41)42)15-3-1-9-17-33-27(39)25(47-29(33)45)26-28(40)34(30(46)48-26)18-10-2-4-16-24(38)32-20-12-6-8-14-22(20)36(43)44/h5-8,11-14H,1-4,9-10,15-18H2,(H,31,37)(H,32,38)
• InChIKey: KXPCFBYWLGMJOA-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 185.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	730.87
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 6-[5-[3-[6-(2-nitroanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-nitrophenyl)hexanamide?

The IUPAC name of 6-[5-[3-[6-(2-nitroanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-nitrophenyl)hexanamide (CID 4756464) is 6-[5-[3-[6-(2-nitroanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-nitrophenyl)hexanamide.

What is the SMILES notation for 6-[5-[3-[6-(2-nitroanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-nitrophenyl)hexanamide?

The canonical SMILES for 6-[5-[3-[6-(2-nitroanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-nitrophenyl)hexanamide is O=C(CCCCCN1C(=O)C(=C2SC(=S)N(CCCCCC(=O)Nc3ccccc3[N+](=O)[O-])C2=O)SC1=S)Nc1ccccc1[N+](=O)[O-].

What is the InChIKey of 6-[5-[3-[6-(2-nitroanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-nitrophenyl)hexanamide?

The InChIKey is KXPCFBYWLGMJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O8S4/c37-23(31-19-11-5-7-13-21(19)35(41)42)15-3-1-9-17-33-27(39)25(47-29(33)45)26-28(40)34(30(46)48-26)18-10-2-4-16-24(38)32-20-12-6-8-14-22(20)36(43)44/h5-8,11-14H,1-4,9-10,15-18H2,(H,31,37)(H,32,38).

What are the key properties of 6-[5-[3-[6-(2-nitroanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-nitrophenyl)hexanamide?

6-[5-[3-[6-(2-nitroanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-nitrophenyl)hexanamide has a molecular weight of 730.87 g/mol, XLogP of 6.13, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[3-[6-(2-nitroanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-nitrophenyl)hexanamide is sourced from PubChem (CID 4756464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).