N-[(E)-[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine

C22H17N7O2S2 — CID 127032293

About N-[(E)-[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine

N-[(E)-[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine (PubChem CID 127032293) has the molecular formula C22H17N7O2S2 and a molecular weight of 475.56 g/mol. Its IUPAC name is N-[(E)-[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: N-[(E)-[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine
• PubChem CID: 127032293
• Molecular Formula: C22H17N7O2S2
• Molecular Weight: 475.56 g/mol
• Exact Mass: 475.09
• IUPAC Name: N-[(E)-[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine
• SMILES: Cc1ccc(-c2nc3sc(C)nn3c2/C=N/Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1
• InChI: InChI=1S/C22H17N7O2S2/c1-13-3-5-16(6-4-13)20-19(28-22(25-20)33-14(2)27-28)11-23-26-21-24-18(12-32-21)15-7-9-17(10-8-15)29(30)31/h3-12H,1-2H3,(H,24,26)/b23-11+
• InChIKey: ZUYFZKFTGCXLTG-FOKLQQMPSA-N
• XLogP: 5.55
• TPSA: 110.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.56
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_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 N-[(E)-[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine?

The IUPAC name of N-[(E)-[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine (CID 127032293) is N-[(E)-[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine.

What is the SMILES notation for N-[(E)-[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine?

The canonical SMILES for N-[(E)-[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine is Cc1ccc(-c2nc3sc(C)nn3c2/C=N/Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1.

What is the InChIKey of N-[(E)-[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine?

The InChIKey is ZUYFZKFTGCXLTG-FOKLQQMPSA-N. The full InChI is InChI=1S/C22H17N7O2S2/c1-13-3-5-16(6-4-13)20-19(28-22(25-20)33-14(2)27-28)11-23-26-21-24-18(12-32-21)15-7-9-17(10-8-15)29(30)31/h3-12H,1-2H3,(H,24,26)/b23-11+.

What are the key properties of N-[(E)-[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine?

N-[(E)-[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine has a molecular weight of 475.56 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 127032293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).