4-(5-bromothiophen-2-yl)-3-[[4-(difluoromethoxy)phenyl]methylideneamino]-N-(2,4-difluorophenyl)-1,3-thiazol-2-imine

C21H12BrF4N3OS2 — CID 2400149

About 4-(5-bromothiophen-2-yl)-3-[[4-(difluoromethoxy)phenyl]methylideneamino]-N-(2,4-difluorophenyl)-1,3-thiazol-2-imine

4-(5-bromothiophen-2-yl)-3-[[4-(difluoromethoxy)phenyl]methylideneamino]-N-(2,4-difluorophenyl)-1,3-thiazol-2-imine (PubChem CID 2400149) has the molecular formula C21H12BrF4N3OS2 and a molecular weight of 542.38 g/mol. Its IUPAC name is 4-(5-bromothiophen-2-yl)-3-[[4-(difluoromethoxy)phenyl]methylideneamino]-N-(2,4-difluorophenyl)-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: 4-(5-bromothiophen-2-yl)-3-[[4-(difluoromethoxy)phenyl]methylideneamino]-N-(2,4-difluorophenyl)-1,3-thiazol-2-imine
• PubChem CID: 2400149
• Molecular Formula: C21H12BrF4N3OS2
• Molecular Weight: 542.38 g/mol
• Exact Mass: 540.95
• IUPAC Name: 4-(5-bromothiophen-2-yl)-3-[[4-(difluoromethoxy)phenyl]methylideneamino]-N-(2,4-difluorophenyl)-1,3-thiazol-2-imine
• SMILES: Fc1ccc(/N=c2\scc(-c3ccc(Br)s3)n2N=Cc2ccc(OC(F)F)cc2)c(F)c1
• InChI: InChI=1S/C21H12BrF4N3OS2/c22-19-8-7-18(32-19)17-11-31-21(28-16-6-3-13(23)9-15(16)24)29(17)27-10-12-1-4-14(5-2-12)30-20(25)26/h1-11,20H/b27-10?,28-21-
• InChIKey: GOUNJQCRPBHVPK-KEJGCRINSA-N
• XLogP: 7.03
• TPSA: 38.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.38
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromothiophen-2-yl)-3-[[4-(difluoromethoxy)phenyl]methylideneamino]-N-(2,4-difluorophenyl)-1,3-thiazol-2-imine?

The IUPAC name of 4-(5-bromothiophen-2-yl)-3-[[4-(difluoromethoxy)phenyl]methylideneamino]-N-(2,4-difluorophenyl)-1,3-thiazol-2-imine (CID 2400149) is 4-(5-bromothiophen-2-yl)-3-[[4-(difluoromethoxy)phenyl]methylideneamino]-N-(2,4-difluorophenyl)-1,3-thiazol-2-imine.

What is the SMILES notation for 4-(5-bromothiophen-2-yl)-3-[[4-(difluoromethoxy)phenyl]methylideneamino]-N-(2,4-difluorophenyl)-1,3-thiazol-2-imine?

The canonical SMILES for 4-(5-bromothiophen-2-yl)-3-[[4-(difluoromethoxy)phenyl]methylideneamino]-N-(2,4-difluorophenyl)-1,3-thiazol-2-imine is Fc1ccc(/N=c2\scc(-c3ccc(Br)s3)n2N=Cc2ccc(OC(F)F)cc2)c(F)c1.

What is the InChIKey of 4-(5-bromothiophen-2-yl)-3-[[4-(difluoromethoxy)phenyl]methylideneamino]-N-(2,4-difluorophenyl)-1,3-thiazol-2-imine?

The InChIKey is GOUNJQCRPBHVPK-KEJGCRINSA-N. The full InChI is InChI=1S/C21H12BrF4N3OS2/c22-19-8-7-18(32-19)17-11-31-21(28-16-6-3-13(23)9-15(16)24)29(17)27-10-12-1-4-14(5-2-12)30-20(25)26/h1-11,20H/b27-10?,28-21-.

What are the key properties of 4-(5-bromothiophen-2-yl)-3-[[4-(difluoromethoxy)phenyl]methylideneamino]-N-(2,4-difluorophenyl)-1,3-thiazol-2-imine?

4-(5-bromothiophen-2-yl)-3-[[4-(difluoromethoxy)phenyl]methylideneamino]-N-(2,4-difluorophenyl)-1,3-thiazol-2-imine has a molecular weight of 542.38 g/mol, XLogP of 7.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-bromothiophen-2-yl)-3-[[4-(difluoromethoxy)phenyl]methylideneamino]-N-(2,4-difluorophenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 2400149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).