3-benzyl-4-(4-fluorophenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide

C22H18BrFN2S — CID 90484760

IUPAC3-benzyl-4-(4-fluorophenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide
SMILESBr.Fc1ccc(-c2cs/c(=N\c3ccccc3)n2Cc2ccccc2)cc1
InChIInChI=1S/C22H17FN2S.BrH/c23-19-13-11-18(12-14-19)21-16-26-22(24-20-9-5-2-6-10-20)25(21)15-17-7-3-1-4-8-17;/h1-14,16H,15H2;1H/b24-22-;
InChIKeyDSYQKSVALCKVCD-WKKHQKTCSA-N
MW441.37 g/mol
LogP6.21
Rot. Bonds4

About 3-benzyl-4-(4-fluorophenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide

3-benzyl-4-(4-fluorophenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide (PubChem CID 90484760) has the molecular formula C22H18BrFN2S and a molecular weight of 441.37 g/mol. Its IUPAC name is 3-benzyl-4-(4-fluorophenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide.

Molecular Properties

Compound Name3-benzyl-4-(4-fluorophenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide
PubChem CID90484760
Molecular FormulaC22H18BrFN2S
Molecular Weight441.37 g/mol
Exact Mass440.04
IUPAC Name3-benzyl-4-(4-fluorophenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide
SMILESBr.Fc1ccc(-c2cs/c(=N\c3ccccc3)n2Cc2ccccc2)cc1
InChIInChI=1S/C22H17FN2S.BrH/c23-19-13-11-18(12-14-19)21-16-26-22(24-20-9-5-2-6-10-20)25(21)15-17-7-3-1-4-8-17;/h1-14,16H,15H2;1H/b24-22-;
InChIKeyDSYQKSVALCKVCD-WKKHQKTCSA-N
XLogP6.21
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.37
LogP ≤ 56.21
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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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-(4-fluorophenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide?
The IUPAC name of 3-benzyl-4-(4-fluorophenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide (CID 90484760) is 3-benzyl-4-(4-fluorophenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide.
What is the SMILES notation for 3-benzyl-4-(4-fluorophenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide?
The canonical SMILES for 3-benzyl-4-(4-fluorophenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide is Br.Fc1ccc(-c2cs/c(=N\c3ccccc3)n2Cc2ccccc2)cc1.
What is the InChIKey of 3-benzyl-4-(4-fluorophenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide?
The InChIKey is DSYQKSVALCKVCD-WKKHQKTCSA-N. The full InChI is InChI=1S/C22H17FN2S.BrH/c23-19-13-11-18(12-14-19)21-16-26-22(24-20-9-5-2-6-10-20)25(21)15-17-7-3-1-4-8-17;/h1-14,16H,15H2;1H/b24-22-;.
What are the key properties of 3-benzyl-4-(4-fluorophenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide?
3-benzyl-4-(4-fluorophenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide has a molecular weight of 441.37 g/mol, XLogP of 6.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-(4-fluorophenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide is sourced from PubChem (CID 90484760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).