4-(4-bromophenyl)-N-ethyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine

C19H15BrF3N3S — CID 4318026

IUPAC4-(4-bromophenyl)-N-ethyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine
SMILESCC/N=c1\scc(-c2ccc(Br)cc2)n1N=Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H15BrF3N3S/c1-2-24-18-26(17(12-27-18)14-6-8-16(20)9-7-14)25-11-13-4-3-5-15(10-13)19(21,22)23/h3-12H,2H2,1H3/b24-18-,25-11?
InChIKeySECVKVDOLFQRBE-NTKHILRHSA-N
MW454.32 g/mol
LogP5.80
Rot. Bonds4

About 4-(4-bromophenyl)-N-ethyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine

4-(4-bromophenyl)-N-ethyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine (PubChem CID 4318026) has the molecular formula C19H15BrF3N3S and a molecular weight of 454.32 g/mol. Its IUPAC name is 4-(4-bromophenyl)-N-ethyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-(4-bromophenyl)-N-ethyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine
PubChem CID4318026
Molecular FormulaC19H15BrF3N3S
Molecular Weight454.32 g/mol
Exact Mass453.01
IUPAC Name4-(4-bromophenyl)-N-ethyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine
SMILESCC/N=c1\scc(-c2ccc(Br)cc2)n1N=Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H15BrF3N3S/c1-2-24-18-26(17(12-27-18)14-6-8-16(20)9-7-14)25-11-13-4-3-5-15(10-13)19(21,22)23/h3-12H,2H2,1H3/b24-18-,25-11?
InChIKeySECVKVDOLFQRBE-NTKHILRHSA-N
XLogP5.80
TPSA29.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.32
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-4-phenyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine
CID 2383492
(Z)-N-ethyl-3-[(Z)-(3-fluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-imine
CID 7974865
(Z)-3-[(Z)-benzylideneamino]-N-ethyl-4-phenyl-1,3-thiazol-2-imine
CID 7959634
4-bromo-2-[[4-(4-bromophenyl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135548990
4-(4-bromophenyl)-3-[(2-chlorophenyl)methylideneamino]-N-ethyl-1,3-thiazol-2-imine
CID 3464210
4-(5-bromothiophen-2-yl)-N-prop-2-enyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine
CID 2495006
4-(3-bromophenyl)-N-ethyl-3-(pyridin-4-ylmethylideneamino)-1,3-thiazol-2-imine
CID 23993224
3-(benzylideneamino)-4-(4-bromophenyl)-N-methyl-1,3-thiazol-2-imine
CID 2383546
(Z)-N-ethyl-3-[(Z)-(4-fluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-imine
CID 7959628
(E)-4-(3-bromophenyl)-N-ethyl-3-[(E)-(4-methylsulfanylphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 6901121
3-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-N-ethyl-4-(4-methoxyphenyl)-1,3-thiazol-2-imine
CID 2453930
4-(3,4-dichlorophenyl)-N-ethyl-3-(pyridin-3-ylmethylideneamino)-1,3-thiazol-2-imine
CID 2448029

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-N-ethyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine?
The IUPAC name of 4-(4-bromophenyl)-N-ethyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine (CID 4318026) is 4-(4-bromophenyl)-N-ethyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine.
What is the SMILES notation for 4-(4-bromophenyl)-N-ethyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine?
The canonical SMILES for 4-(4-bromophenyl)-N-ethyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine is CC/N=c1\scc(-c2ccc(Br)cc2)n1N=Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-(4-bromophenyl)-N-ethyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine?
The InChIKey is SECVKVDOLFQRBE-NTKHILRHSA-N. The full InChI is InChI=1S/C19H15BrF3N3S/c1-2-24-18-26(17(12-27-18)14-6-8-16(20)9-7-14)25-11-13-4-3-5-15(10-13)19(21,22)23/h3-12H,2H2,1H3/b24-18-,25-11?.
What are the key properties of 4-(4-bromophenyl)-N-ethyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine?
4-(4-bromophenyl)-N-ethyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine has a molecular weight of 454.32 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-N-ethyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine is sourced from PubChem (CID 4318026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).