4-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-3-(trifluoromethoxy)benzonitrile

C17H10F3N5OS — CID 87944379

IUPAC4-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-3-(trifluoromethoxy)benzonitrile
SMILESCn1cnc2c3nc(Nc4ccc(C#N)cc4OC(F)(F)F)sc3ccc21
InChIInChI=1S/C17H10F3N5OS/c1-25-8-22-14-11(25)4-5-13-15(14)24-16(27-13)23-10-3-2-9(7-21)6-12(10)26-17(18,19)20/h2-6,8H,1H3,(H,23,24)
InChIKeyPYDYKHVEYQEESK-UHFFFAOYSA-N
MW389.36 g/mol
LogP4.70
Rot. Bonds3

About 4-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-3-(trifluoromethoxy)benzonitrile

4-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-3-(trifluoromethoxy)benzonitrile (PubChem CID 87944379) has the molecular formula C17H10F3N5OS and a molecular weight of 389.36 g/mol. Its IUPAC name is 4-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-3-(trifluoromethoxy)benzonitrile.

Molecular Properties

Compound Name4-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-3-(trifluoromethoxy)benzonitrile
PubChem CID87944379
Molecular FormulaC17H10F3N5OS
Molecular Weight389.36 g/mol
Exact Mass389.06
IUPAC Name4-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-3-(trifluoromethoxy)benzonitrile
SMILESCn1cnc2c3nc(Nc4ccc(C#N)cc4OC(F)(F)F)sc3ccc21
InChIInChI=1S/C17H10F3N5OS/c1-25-8-22-14-11(25)4-5-13-15(14)24-16(27-13)23-10-3-2-9(7-21)6-12(10)26-17(18,19)20/h2-6,8H,1H3,(H,23,24)
InChIKeyPYDYKHVEYQEESK-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 4-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-3-(trifluoromethoxy)benzonitrile?
The IUPAC name of 4-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-3-(trifluoromethoxy)benzonitrile (CID 87944379) is 4-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-3-(trifluoromethoxy)benzonitrile.
What is the SMILES notation for 4-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-3-(trifluoromethoxy)benzonitrile?
The canonical SMILES for 4-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-3-(trifluoromethoxy)benzonitrile is Cn1cnc2c3nc(Nc4ccc(C#N)cc4OC(F)(F)F)sc3ccc21.
What is the InChIKey of 4-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-3-(trifluoromethoxy)benzonitrile?
The InChIKey is PYDYKHVEYQEESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3N5OS/c1-25-8-22-14-11(25)4-5-13-15(14)24-16(27-13)23-10-3-2-9(7-21)6-12(10)26-17(18,19)20/h2-6,8H,1H3,(H,23,24).
What are the key properties of 4-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-3-(trifluoromethoxy)benzonitrile?
4-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-3-(trifluoromethoxy)benzonitrile 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 4-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-3-(trifluoromethoxy)benzonitrile is sourced from PubChem (CID 87944379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).