N-[(Z)-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide

C26H19ClF4N4O2S — CID 6180167

About N-[(Z)-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide

N-[(Z)-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide (PubChem CID 6180167) has the molecular formula C26H19ClF4N4O2S and a molecular weight of 562.98 g/mol. Its IUPAC name is N-[(Z)-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[(Z)-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide
• PubChem CID: 6180167
• Molecular Formula: C26H19ClF4N4O2S
• Molecular Weight: 562.98 g/mol
• Exact Mass: 562.09
• IUPAC Name: N-[(Z)-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide
• SMILES: O=C(Cc1csc(Nc2cccc(C(F)(F)F)c2)n1)N/N=C\c1ccc(OCc2cccc(F)c2)c(Cl)c1
• InChI: InChI=1S/C26H19ClF4N4O2S/c27-22-10-16(7-8-23(22)37-14-17-3-1-5-19(28)9-17)13-32-35-24(36)12-21-15-38-25(34-21)33-20-6-2-4-18(11-20)26(29,30)31/h1-11,13,15H,12,14H2,(H,33,34)(H,35,36)/b32-13-
• InChIKey: HIZSBILHFGFPKY-VKVKMMGJSA-N
• XLogP: 6.97
• TPSA: 75.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.98
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 N-[(Z)-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide?

The IUPAC name of N-[(Z)-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide (CID 6180167) is N-[(Z)-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide.

What is the SMILES notation for N-[(Z)-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide?

The canonical SMILES for N-[(Z)-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide is O=C(Cc1csc(Nc2cccc(C(F)(F)F)c2)n1)N/N=C\c1ccc(OCc2cccc(F)c2)c(Cl)c1.

What is the InChIKey of N-[(Z)-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide?

The InChIKey is HIZSBILHFGFPKY-VKVKMMGJSA-N. The full InChI is InChI=1S/C26H19ClF4N4O2S/c27-22-10-16(7-8-23(22)37-14-17-3-1-5-19(28)9-17)13-32-35-24(36)12-21-15-38-25(34-21)33-20-6-2-4-18(11-20)26(29,30)31/h1-11,13,15H,12,14H2,(H,33,34)(H,35,36)/b32-13-.

What are the key properties of N-[(Z)-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide?

N-[(Z)-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide has a molecular weight of 562.98 g/mol, XLogP of 6.97, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 6180167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).