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

C21H12F2N6S — CID 137394120

IUPAC4-[4-(1,3-benzothiazol-6-yl)-5-[1-(difluoromethyl)pyrazol-3-yl]-1H-imidazol-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(-c3ccc4ncsc4c3)c(-c3ccn(C(F)F)n3)[nH]2)cc1
InChIInChI=1S/C21H12F2N6S/c22-21(23)29-8-7-16(28-29)19-18(14-5-6-15-17(9-14)30-11-25-15)26-20(27-19)13-3-1-12(10-24)2-4-13/h1-9,11,21H,(H,26,27)
InChIKeyMJWZIZSEJPTFFW-UHFFFAOYSA-N
MW418.43 g/mol
LogP5.48
Rot. Bonds4

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

4-[4-(1,3-benzothiazol-6-yl)-5-[1-(difluoromethyl)pyrazol-3-yl]-1H-imidazol-2-yl]benzonitrile (PubChem CID 137394120) has the molecular formula C21H12F2N6S and a molecular weight of 418.43 g/mol. Its IUPAC name is 4-[4-(1,3-benzothiazol-6-yl)-5-[1-(difluoromethyl)pyrazol-3-yl]-1H-imidazol-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(1,3-benzothiazol-6-yl)-5-[1-(difluoromethyl)pyrazol-3-yl]-1H-imidazol-2-yl]benzonitrile
PubChem CID137394120
Molecular FormulaC21H12F2N6S
Molecular Weight418.43 g/mol
Exact Mass418.08
IUPAC Name4-[4-(1,3-benzothiazol-6-yl)-5-[1-(difluoromethyl)pyrazol-3-yl]-1H-imidazol-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(-c3ccc4ncsc4c3)c(-c3ccn(C(F)F)n3)[nH]2)cc1
InChIInChI=1S/C21H12F2N6S/c22-21(23)29-8-7-16(28-29)19-18(14-5-6-15-17(9-14)30-11-25-15)26-20(27-19)13-3-1-12(10-24)2-4-13/h1-9,11,21H,(H,26,27)
InChIKeyMJWZIZSEJPTFFW-UHFFFAOYSA-N
XLogP5.48
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.43
LogP ≤ 55.48
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-(difluoromethyl)pyrazol-3-yl]-1H-imidazol-2-yl]benzonitrile?
The IUPAC name of 4-[4-(1,3-benzothiazol-6-yl)-5-[1-(difluoromethyl)pyrazol-3-yl]-1H-imidazol-2-yl]benzonitrile (CID 137394120) is 4-[4-(1,3-benzothiazol-6-yl)-5-[1-(difluoromethyl)pyrazol-3-yl]-1H-imidazol-2-yl]benzonitrile.
What is the SMILES notation for 4-[4-(1,3-benzothiazol-6-yl)-5-[1-(difluoromethyl)pyrazol-3-yl]-1H-imidazol-2-yl]benzonitrile?
The canonical SMILES for 4-[4-(1,3-benzothiazol-6-yl)-5-[1-(difluoromethyl)pyrazol-3-yl]-1H-imidazol-2-yl]benzonitrile is N#Cc1ccc(-c2nc(-c3ccc4ncsc4c3)c(-c3ccn(C(F)F)n3)[nH]2)cc1.
What is the InChIKey of 4-[4-(1,3-benzothiazol-6-yl)-5-[1-(difluoromethyl)pyrazol-3-yl]-1H-imidazol-2-yl]benzonitrile?
The InChIKey is MJWZIZSEJPTFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F2N6S/c22-21(23)29-8-7-16(28-29)19-18(14-5-6-15-17(9-14)30-11-25-15)26-20(27-19)13-3-1-12(10-24)2-4-13/h1-9,11,21H,(H,26,27).
What are the key properties of 4-[4-(1,3-benzothiazol-6-yl)-5-[1-(difluoromethyl)pyrazol-3-yl]-1H-imidazol-2-yl]benzonitrile?
4-[4-(1,3-benzothiazol-6-yl)-5-[1-(difluoromethyl)pyrazol-3-yl]-1H-imidazol-2-yl]benzonitrile has a molecular weight of 418.43 g/mol, XLogP of 5.48, 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-(difluoromethyl)pyrazol-3-yl]-1H-imidazol-2-yl]benzonitrile is sourced from PubChem (CID 137394120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).