N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide

C25H23N5O2S2 — CID 24575916

About N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide

N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide (PubChem CID 24575916) has the molecular formula C25H23N5O2S2 and a molecular weight of 489.63 g/mol. Its IUPAC name is N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide.

Molecular Properties

• Compound Name: N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
• PubChem CID: 24575916
• Molecular Formula: C25H23N5O2S2
• Molecular Weight: 489.63 g/mol
• Exact Mass: 489.13
• IUPAC Name: N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
• SMILES: O=C(CCCCCn1c(=S)[nH]c2ccccc2c1=O)Nc1ccc(-c2cn3ccsc3n2)cc1
• InChI: InChI=1S/C25H23N5O2S2/c31-22(26-18-11-9-17(10-12-18)21-16-29-14-15-34-25(29)28-21)8-2-1-5-13-30-23(32)19-6-3-4-7-20(19)27-24(30)33/h3-4,6-7,9-12,14-16H,1-2,5,8,13H2,(H,26,31)(H,27,33)
• InChIKey: MRVDSFQZAHGHBI-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 84.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.63
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide?

The IUPAC name of N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide (CID 24575916) is N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide.

What is the SMILES notation for N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide?

The canonical SMILES for N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide is O=C(CCCCCn1c(=S)[nH]c2ccccc2c1=O)Nc1ccc(-c2cn3ccsc3n2)cc1.

What is the InChIKey of N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide?

The InChIKey is MRVDSFQZAHGHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2S2/c31-22(26-18-11-9-17(10-12-18)21-16-29-14-15-34-25(29)28-21)8-2-1-5-13-30-23(32)19-6-3-4-7-20(19)27-24(30)33/h3-4,6-7,9-12,14-16H,1-2,5,8,13H2,(H,26,31)(H,27,33).

What are the key properties of N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide?

N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide has a molecular weight of 489.63 g/mol, XLogP of 5.63, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide is sourced from PubChem (CID 24575916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).