4-(4-chlorophenyl)-N-[(E)-[6-(4-methoxyphenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylideneamino]-1,3-thiazol-2-amine

C22H14ClF3N6OS2 — CID 127032888

About 4-(4-chlorophenyl)-N-[(E)-[6-(4-methoxyphenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylideneamino]-1,3-thiazol-2-amine

4-(4-chlorophenyl)-N-[(E)-[6-(4-methoxyphenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylideneamino]-1,3-thiazol-2-amine (PubChem CID 127032888) has the molecular formula C22H14ClF3N6OS2 and a molecular weight of 534.98 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-[(E)-[6-(4-methoxyphenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylideneamino]-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: 4-(4-chlorophenyl)-N-[(E)-[6-(4-methoxyphenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylideneamino]-1,3-thiazol-2-amine
• PubChem CID: 127032888
• Molecular Formula: C22H14ClF3N6OS2
• Molecular Weight: 534.98 g/mol
• Exact Mass: 534.03
• IUPAC Name: 4-(4-chlorophenyl)-N-[(E)-[6-(4-methoxyphenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylideneamino]-1,3-thiazol-2-amine
• SMILES: COc1ccc(-c2nc3sc(C(F)(F)F)nn3c2/C=N/Nc2nc(-c3ccc(Cl)cc3)cs2)cc1
• InChI: InChI=1S/C22H14ClF3N6OS2/c1-33-15-8-4-13(5-9-15)18-17(32-21(29-18)35-19(31-32)22(24,25)26)10-27-30-20-28-16(11-34-20)12-2-6-14(23)7-3-12/h2-11H,1H3,(H,28,30)/b27-10+
• InChIKey: LBSKOQOHCKQXHK-YPXUMCKCSA-N
• XLogP: 6.71
• TPSA: 76.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.98
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-[(E)-[6-(4-methoxyphenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylideneamino]-1,3-thiazol-2-amine?

The IUPAC name of 4-(4-chlorophenyl)-N-[(E)-[6-(4-methoxyphenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylideneamino]-1,3-thiazol-2-amine (CID 127032888) is 4-(4-chlorophenyl)-N-[(E)-[6-(4-methoxyphenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylideneamino]-1,3-thiazol-2-amine.

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

The canonical SMILES for 4-(4-chlorophenyl)-N-[(E)-[6-(4-methoxyphenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylideneamino]-1,3-thiazol-2-amine is COc1ccc(-c2nc3sc(C(F)(F)F)nn3c2/C=N/Nc2nc(-c3ccc(Cl)cc3)cs2)cc1.

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

The InChIKey is LBSKOQOHCKQXHK-YPXUMCKCSA-N. The full InChI is InChI=1S/C22H14ClF3N6OS2/c1-33-15-8-4-13(5-9-15)18-17(32-21(29-18)35-19(31-32)22(24,25)26)10-27-30-20-28-16(11-34-20)12-2-6-14(23)7-3-12/h2-11H,1H3,(H,28,30)/b27-10+.

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

4-(4-chlorophenyl)-N-[(E)-[6-(4-methoxyphenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylideneamino]-1,3-thiazol-2-amine has a molecular weight of 534.98 g/mol, XLogP of 6.71, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chlorophenyl)-N-[(E)-[6-(4-methoxyphenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylideneamino]-1,3-thiazol-2-amine is sourced from PubChem (CID 127032888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).