4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile

C22H15FN4OS2 — CID 155028059

IUPAC4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile
SMILESCc1sc(N(Cc2cnc(-c3ccc(F)cc3)s2)c2ccc(C#N)cc2)nc1C=O
InChIInChI=1S/C22H15FN4OS2/c1-14-20(13-28)26-22(29-14)27(18-8-2-15(10-24)3-9-18)12-19-11-25-21(30-19)16-4-6-17(23)7-5-16/h2-9,11,13H,12H2,1H3
InChIKeySFZXEBZFHJUWNZ-UHFFFAOYSA-N
MW434.52 g/mol
LogP5.74
Rot. Bonds6

About 4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile

4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile (PubChem CID 155028059) has the molecular formula C22H15FN4OS2 and a molecular weight of 434.52 g/mol. Its IUPAC name is 4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile
PubChem CID155028059
Molecular FormulaC22H15FN4OS2
Molecular Weight434.52 g/mol
Exact Mass434.07
IUPAC Name4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile
SMILESCc1sc(N(Cc2cnc(-c3ccc(F)cc3)s2)c2ccc(C#N)cc2)nc1C=O
InChIInChI=1S/C22H15FN4OS2/c1-14-20(13-28)26-22(29-14)27(18-8-2-15(10-24)3-9-18)12-19-11-25-21(30-19)16-4-6-17(23)7-5-16/h2-9,11,13H,12H2,1H3
InChIKeySFZXEBZFHJUWNZ-UHFFFAOYSA-N
XLogP5.74
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.52
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile?
The IUPAC name of 4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile (CID 155028059) is 4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile.
What is the SMILES notation for 4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile?
The canonical SMILES for 4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile is Cc1sc(N(Cc2cnc(-c3ccc(F)cc3)s2)c2ccc(C#N)cc2)nc1C=O.
What is the InChIKey of 4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile?
The InChIKey is SFZXEBZFHJUWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN4OS2/c1-14-20(13-28)26-22(29-14)27(18-8-2-15(10-24)3-9-18)12-19-11-25-21(30-19)16-4-6-17(23)7-5-16/h2-9,11,13H,12H2,1H3.
What are the key properties of 4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile?
4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile has a molecular weight of 434.52 g/mol, XLogP of 5.74, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile is sourced from PubChem (CID 155028059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).