4-(4-bromophenyl)-N-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-imine;hydrobromide

C16H13Br2FN2S — CID 2886991

IUPAC4-(4-bromophenyl)-N-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-imine;hydrobromide
SMILESBr.Cn1c(-c2ccc(Br)cc2)cs/c1=N\c1ccc(F)cc1
InChIInChI=1S/C16H12BrFN2S.BrH/c1-20-15(11-2-4-12(17)5-3-11)10-21-16(20)19-14-8-6-13(18)7-9-14;/h2-10H,1H3;1H/b19-16-;
InChIKeyXKGRYYBUGQLWEU-JWJVXZKMSA-N
MW444.17 g/mol
LogP5.47
Rot. Bonds2

About 4-(4-bromophenyl)-N-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-imine;hydrobromide

4-(4-bromophenyl)-N-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-imine;hydrobromide (PubChem CID 2886991) has the molecular formula C16H13Br2FN2S and a molecular weight of 444.17 g/mol. Its IUPAC name is 4-(4-bromophenyl)-N-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-imine;hydrobromide.

Molecular Properties

Compound Name4-(4-bromophenyl)-N-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-imine;hydrobromide
PubChem CID2886991
Molecular FormulaC16H13Br2FN2S
Molecular Weight444.17 g/mol
Exact Mass441.92
IUPAC Name4-(4-bromophenyl)-N-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-imine;hydrobromide
SMILESBr.Cn1c(-c2ccc(Br)cc2)cs/c1=N\c1ccc(F)cc1
InChIInChI=1S/C16H12BrFN2S.BrH/c1-20-15(11-2-4-12(17)5-3-11)10-21-16(20)19-14-8-6-13(18)7-9-14;/h2-10H,1H3;1H/b19-16-;
InChIKeyXKGRYYBUGQLWEU-JWJVXZKMSA-N
XLogP5.47
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.17
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Related Compounds

N,4-bis(4-fluorophenyl)-3-methyl-1,3-thiazol-2-imine
CID 142106070
4-(4-bromophenyl)-N-(3-methoxyphenyl)-3-methyl-1,3-thiazol-2-imine
CID 1371436
4-(4-bromophenyl)-N-(4-fluorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-imine
CID 3970172
2-[2-(4-fluorophenyl)imino-4-(4-methylphenyl)-1,3-thiazol-3-yl]ethanol
CID 695761
2-chloro-5-[2-(4-fluorophenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide
CID 20527209
3-cyclopropyl-N,4-bis(4-fluorophenyl)-1,3-thiazol-2-imine
CID 23994989
3-[4-(4-fluorophenyl)-2-(4-fluorophenyl)imino-1,3-thiazol-3-yl]propan-1-ol
CID 3603076
3-[(5-bromo-2-methoxyphenyl)methylideneamino]-N,4-bis(4-fluorophenyl)-1,3-thiazol-2-imine
CID 2415514
3-methyl-N-[4-[4-[(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)amino]phenyl]sulfonylphenyl]-4-phenyl-1,3-thiazol-2-imine
CID 122373825
4-(4-bromophenyl)-3-methyl-1,3-thiazol-2-one
CID 12743057
3-methyl-N-(4-methylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide
CID 126478313
2-[2-(4-chlorophenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]ethanol
CID 3675136

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-N-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-imine;hydrobromide?
The IUPAC name of 4-(4-bromophenyl)-N-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-imine;hydrobromide (CID 2886991) is 4-(4-bromophenyl)-N-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-imine;hydrobromide.
What is the SMILES notation for 4-(4-bromophenyl)-N-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-imine;hydrobromide?
The canonical SMILES for 4-(4-bromophenyl)-N-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-imine;hydrobromide is Br.Cn1c(-c2ccc(Br)cc2)cs/c1=N\c1ccc(F)cc1.
What is the InChIKey of 4-(4-bromophenyl)-N-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-imine;hydrobromide?
The InChIKey is XKGRYYBUGQLWEU-JWJVXZKMSA-N. The full InChI is InChI=1S/C16H12BrFN2S.BrH/c1-20-15(11-2-4-12(17)5-3-11)10-21-16(20)19-14-8-6-13(18)7-9-14;/h2-10H,1H3;1H/b19-16-;.
What are the key properties of 4-(4-bromophenyl)-N-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-imine;hydrobromide?
4-(4-bromophenyl)-N-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-imine;hydrobromide has a molecular weight of 444.17 g/mol, XLogP of 5.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-N-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-imine;hydrobromide is sourced from PubChem (CID 2886991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).