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

C18H14BrF2N3OS2 — CID 2494492

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

4-(5-bromothiophen-2-yl)-3-[[2-(difluoromethoxy)phenyl]methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine (PubChem CID 2494492) has the molecular formula C18H14BrF2N3OS2 and a molecular weight of 470.36 g/mol. Its IUPAC name is 4-(5-bromothiophen-2-yl)-3-[[2-(difluoromethoxy)phenyl]methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: 4-(5-bromothiophen-2-yl)-3-[[2-(difluoromethoxy)phenyl]methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine
• PubChem CID: 2494492
• Molecular Formula: C18H14BrF2N3OS2
• Molecular Weight: 470.36 g/mol
• Exact Mass: 468.97
• IUPAC Name: 4-(5-bromothiophen-2-yl)-3-[[2-(difluoromethoxy)phenyl]methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine
• SMILES: C=CC/N=c1\scc(-c2ccc(Br)s2)n1N=Cc1ccccc1OC(F)F
• InChI: InChI=1S/C18H14BrF2N3OS2/c1-2-9-22-18-24(13(11-26-18)15-7-8-16(19)27-15)23-10-12-5-3-4-6-14(12)25-17(20)21/h2-8,10-11,17H,1,9H2/b22-18-,23-10?
• InChIKey: FXQHYZVBBMEPHK-PUGABYLLSA-N
• XLogP: 5.61
• TPSA: 38.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.36
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-(5-bromothiophen-2-yl)-3-[[2-(difluoromethoxy)phenyl]methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine (CID 2494492) is 4-(5-bromothiophen-2-yl)-3-[[2-(difluoromethoxy)phenyl]methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine.

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

The canonical SMILES for 4-(5-bromothiophen-2-yl)-3-[[2-(difluoromethoxy)phenyl]methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine is C=CC/N=c1\scc(-c2ccc(Br)s2)n1N=Cc1ccccc1OC(F)F.

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

The InChIKey is FXQHYZVBBMEPHK-PUGABYLLSA-N. The full InChI is InChI=1S/C18H14BrF2N3OS2/c1-2-9-22-18-24(13(11-26-18)15-7-8-16(19)27-15)23-10-12-5-3-4-6-14(12)25-17(20)21/h2-8,10-11,17H,1,9H2/b22-18-,23-10?.

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

4-(5-bromothiophen-2-yl)-3-[[2-(difluoromethoxy)phenyl]methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine has a molecular weight of 470.36 g/mol, XLogP of 5.61, 7 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-[[2-(difluoromethoxy)phenyl]methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine is sourced from PubChem (CID 2494492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).