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

C17H14BrF2N3OS2 — CID 2401278

IUPAC4-(5-bromothiophen-2-yl)-3-[[2-(difluoromethoxy)phenyl]methylideneamino]-N-ethyl-1,3-thiazol-2-imine
SMILESCC/N=c1\scc(-c2ccc(Br)s2)n1N=Cc1ccccc1OC(F)F
InChIInChI=1S/C17H14BrF2N3OS2/c1-2-21-17-23(12(10-25-17)14-7-8-15(18)26-14)22-9-11-5-3-4-6-13(11)24-16(19)20/h3-10,16H,2H2,1H3/b21-17-,22-9?
InChIKeyPTPRGRNRJFHFQX-NEFDEOENSA-N
MW458.35 g/mol
LogP5.44
Rot. Bonds6

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

4-(5-bromothiophen-2-yl)-3-[[2-(difluoromethoxy)phenyl]methylideneamino]-N-ethyl-1,3-thiazol-2-imine (PubChem CID 2401278) has the molecular formula C17H14BrF2N3OS2 and a molecular weight of 458.35 g/mol. Its IUPAC name is 4-(5-bromothiophen-2-yl)-3-[[2-(difluoromethoxy)phenyl]methylideneamino]-N-ethyl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-(5-bromothiophen-2-yl)-3-[[2-(difluoromethoxy)phenyl]methylideneamino]-N-ethyl-1,3-thiazol-2-imine
PubChem CID2401278
Molecular FormulaC17H14BrF2N3OS2
Molecular Weight458.35 g/mol
Exact Mass456.97
IUPAC Name4-(5-bromothiophen-2-yl)-3-[[2-(difluoromethoxy)phenyl]methylideneamino]-N-ethyl-1,3-thiazol-2-imine
SMILESCC/N=c1\scc(-c2ccc(Br)s2)n1N=Cc1ccccc1OC(F)F
InChIInChI=1S/C17H14BrF2N3OS2/c1-2-21-17-23(12(10-25-17)14-7-8-15(18)26-14)22-9-11-5-3-4-6-13(11)24-16(19)20/h3-10,16H,2H2,1H3/b21-17-,22-9?
InChIKeyPTPRGRNRJFHFQX-NEFDEOENSA-N
XLogP5.44
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.35
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromothiophen-2-yl)-3-[[2-(difluoromethoxy)phenyl]methylideneamino]-N-ethyl-1,3-thiazol-2-imine?
The IUPAC name of 4-(5-bromothiophen-2-yl)-3-[[2-(difluoromethoxy)phenyl]methylideneamino]-N-ethyl-1,3-thiazol-2-imine (CID 2401278) is 4-(5-bromothiophen-2-yl)-3-[[2-(difluoromethoxy)phenyl]methylideneamino]-N-ethyl-1,3-thiazol-2-imine.
What is the SMILES notation for 4-(5-bromothiophen-2-yl)-3-[[2-(difluoromethoxy)phenyl]methylideneamino]-N-ethyl-1,3-thiazol-2-imine?
The canonical SMILES for 4-(5-bromothiophen-2-yl)-3-[[2-(difluoromethoxy)phenyl]methylideneamino]-N-ethyl-1,3-thiazol-2-imine is 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-ethyl-1,3-thiazol-2-imine?
The InChIKey is PTPRGRNRJFHFQX-NEFDEOENSA-N. The full InChI is InChI=1S/C17H14BrF2N3OS2/c1-2-21-17-23(12(10-25-17)14-7-8-15(18)26-14)22-9-11-5-3-4-6-13(11)24-16(19)20/h3-10,16H,2H2,1H3/b21-17-,22-9?.
What are the key properties of 4-(5-bromothiophen-2-yl)-3-[[2-(difluoromethoxy)phenyl]methylideneamino]-N-ethyl-1,3-thiazol-2-imine?
4-(5-bromothiophen-2-yl)-3-[[2-(difluoromethoxy)phenyl]methylideneamino]-N-ethyl-1,3-thiazol-2-imine has a molecular weight of 458.35 g/mol, XLogP of 5.44, 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-[[2-(difluoromethoxy)phenyl]methylideneamino]-N-ethyl-1,3-thiazol-2-imine is sourced from PubChem (CID 2401278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).