4-[4-(1,3-benzothiazol-6-yl)-5-[1-(1-fluoroethyl)pyrazol-3-yl]-1H-imidazol-2-yl]benzonitrile

C22H15FN6S — CID 158764265

IUPAC4-[4-(1,3-benzothiazol-6-yl)-5-[1-(1-fluoroethyl)pyrazol-3-yl]-1H-imidazol-2-yl]benzonitrile
SMILESCC(F)n1ccc(-c2[nH]c(-c3ccc(C#N)cc3)nc2-c2ccc3ncsc3c2)n1
InChIInChI=1S/C22H15FN6S/c1-13(23)29-9-8-18(28-29)21-20(16-6-7-17-19(10-16)30-12-25-17)26-22(27-21)15-4-2-14(11-24)3-5-15/h2-10,12-13H,1H3,(H,26,27)
InChIKeyGYLISVIZPAMGCX-UHFFFAOYSA-N
MW414.47 g/mol
LogP5.58
Rot. Bonds4

About 4-[4-(1,3-benzothiazol-6-yl)-5-[1-(1-fluoroethyl)pyrazol-3-yl]-1H-imidazol-2-yl]benzonitrile

4-[4-(1,3-benzothiazol-6-yl)-5-[1-(1-fluoroethyl)pyrazol-3-yl]-1H-imidazol-2-yl]benzonitrile (PubChem CID 158764265) has the molecular formula C22H15FN6S and a molecular weight of 414.47 g/mol. Its IUPAC name is 4-[4-(1,3-benzothiazol-6-yl)-5-[1-(1-fluoroethyl)pyrazol-3-yl]-1H-imidazol-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(1,3-benzothiazol-6-yl)-5-[1-(1-fluoroethyl)pyrazol-3-yl]-1H-imidazol-2-yl]benzonitrile
PubChem CID158764265
Molecular FormulaC22H15FN6S
Molecular Weight414.47 g/mol
Exact Mass414.11
IUPAC Name4-[4-(1,3-benzothiazol-6-yl)-5-[1-(1-fluoroethyl)pyrazol-3-yl]-1H-imidazol-2-yl]benzonitrile
SMILESCC(F)n1ccc(-c2[nH]c(-c3ccc(C#N)cc3)nc2-c2ccc3ncsc3c2)n1
InChIInChI=1S/C22H15FN6S/c1-13(23)29-9-8-18(28-29)21-20(16-6-7-17-19(10-16)30-12-25-17)26-22(27-21)15-4-2-14(11-24)3-5-15/h2-10,12-13H,1H3,(H,26,27)
InChIKeyGYLISVIZPAMGCX-UHFFFAOYSA-N
XLogP5.58
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.47
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzothiazol-6-yl)-5-[1-(1-fluoroethyl)pyrazol-3-yl]-1H-imidazol-2-yl]benzonitrile?
The IUPAC name of 4-[4-(1,3-benzothiazol-6-yl)-5-[1-(1-fluoroethyl)pyrazol-3-yl]-1H-imidazol-2-yl]benzonitrile (CID 158764265) is 4-[4-(1,3-benzothiazol-6-yl)-5-[1-(1-fluoroethyl)pyrazol-3-yl]-1H-imidazol-2-yl]benzonitrile.
What is the SMILES notation for 4-[4-(1,3-benzothiazol-6-yl)-5-[1-(1-fluoroethyl)pyrazol-3-yl]-1H-imidazol-2-yl]benzonitrile?
The canonical SMILES for 4-[4-(1,3-benzothiazol-6-yl)-5-[1-(1-fluoroethyl)pyrazol-3-yl]-1H-imidazol-2-yl]benzonitrile is CC(F)n1ccc(-c2[nH]c(-c3ccc(C#N)cc3)nc2-c2ccc3ncsc3c2)n1.
What is the InChIKey of 4-[4-(1,3-benzothiazol-6-yl)-5-[1-(1-fluoroethyl)pyrazol-3-yl]-1H-imidazol-2-yl]benzonitrile?
The InChIKey is GYLISVIZPAMGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN6S/c1-13(23)29-9-8-18(28-29)21-20(16-6-7-17-19(10-16)30-12-25-17)26-22(27-21)15-4-2-14(11-24)3-5-15/h2-10,12-13H,1H3,(H,26,27).
What are the key properties of 4-[4-(1,3-benzothiazol-6-yl)-5-[1-(1-fluoroethyl)pyrazol-3-yl]-1H-imidazol-2-yl]benzonitrile?
4-[4-(1,3-benzothiazol-6-yl)-5-[1-(1-fluoroethyl)pyrazol-3-yl]-1H-imidazol-2-yl]benzonitrile has a molecular weight of 414.47 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzothiazol-6-yl)-5-[1-(1-fluoroethyl)pyrazol-3-yl]-1H-imidazol-2-yl]benzonitrile is sourced from PubChem (CID 158764265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).