3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonitrile

C17H10F3N5OS — CID 58397758

IUPAC3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonitrile
SMILESCn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2ccc(C#N)cc21
InChIInChI=1S/C17H10F3N5OS/c1-25-13-6-9(8-21)2-4-11(13)22-15(25)24-16-23-12-5-3-10(7-14(12)27-16)26-17(18,19)20/h2-7H,1H3,(H,22,23,24)
InChIKeySKCNAOYSFYGVHU-UHFFFAOYSA-N
MW389.36 g/mol
LogP4.70
Rot. Bonds3

About 3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonitrile

3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonitrile (PubChem CID 58397758) has the molecular formula C17H10F3N5OS and a molecular weight of 389.36 g/mol. Its IUPAC name is 3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonitrile
PubChem CID58397758
Molecular FormulaC17H10F3N5OS
Molecular Weight389.36 g/mol
Exact Mass389.06
IUPAC Name3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonitrile
SMILESCn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2ccc(C#N)cc21
InChIInChI=1S/C17H10F3N5OS/c1-25-13-6-9(8-21)2-4-11(13)22-15(25)24-16-23-12-5-3-10(7-14(12)27-16)26-17(18,19)20/h2-7H,1H3,(H,22,23,24)
InChIKeySKCNAOYSFYGVHU-UHFFFAOYSA-N
XLogP4.70
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonitrile?
The IUPAC name of 3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonitrile (CID 58397758) is 3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonitrile.
What is the SMILES notation for 3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonitrile?
The canonical SMILES for 3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonitrile is Cn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2ccc(C#N)cc21.
What is the InChIKey of 3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonitrile?
The InChIKey is SKCNAOYSFYGVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3N5OS/c1-25-13-6-9(8-21)2-4-11(13)22-15(25)24-16-23-12-5-3-10(7-14(12)27-16)26-17(18,19)20/h2-7H,1H3,(H,22,23,24).
What are the key properties of 3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonitrile?
3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonitrile has a molecular weight of 389.36 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonitrile is sourced from PubChem (CID 58397758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).