3,5-dimethyl-7-(trifluoromethyl)-2,1-benzothiazole;ethane

C14H20F3NS — CID 177201808

IUPAC3,5-dimethyl-7-(trifluoromethyl)-2,1-benzothiazole;ethane
SMILESCC.CC.Cc1cc(C(F)(F)F)c2nsc(C)c2c1
InChIInChI=1S/C10H8F3NS.2C2H6/c1-5-3-7-6(2)15-14-9(7)8(4-5)10(11,12)13;2*1-2/h3-4H,1-2H3;2*1-2H3
InChIKeyCRGVKKMMKIGVDH-UHFFFAOYSA-N
MW291.38 g/mol
LogP5.98
Rot. Bonds

About 3,5-dimethyl-7-(trifluoromethyl)-2,1-benzothiazole;ethane

3,5-dimethyl-7-(trifluoromethyl)-2,1-benzothiazole;ethane (PubChem CID 177201808) has the molecular formula C14H20F3NS and a molecular weight of 291.38 g/mol. Its IUPAC name is 3,5-dimethyl-7-(trifluoromethyl)-2,1-benzothiazole;ethane.

Molecular Properties

Compound Name3,5-dimethyl-7-(trifluoromethyl)-2,1-benzothiazole;ethane
PubChem CID177201808
Molecular FormulaC14H20F3NS
Molecular Weight291.38 g/mol
Exact Mass291.13
IUPAC Name3,5-dimethyl-7-(trifluoromethyl)-2,1-benzothiazole;ethane
SMILESCC.CC.Cc1cc(C(F)(F)F)c2nsc(C)c2c1
InChIInChI=1S/C10H8F3NS.2C2H6/c1-5-3-7-6(2)15-14-9(7)8(4-5)10(11,12)13;2*1-2/h3-4H,1-2H3;2*1-2H3
InChIKeyCRGVKKMMKIGVDH-UHFFFAOYSA-N
XLogP5.98
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.38
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-7-(trifluoromethyl)-2,1-benzothiazole;ethane?
The IUPAC name of 3,5-dimethyl-7-(trifluoromethyl)-2,1-benzothiazole;ethane (CID 177201808) is 3,5-dimethyl-7-(trifluoromethyl)-2,1-benzothiazole;ethane.
What is the SMILES notation for 3,5-dimethyl-7-(trifluoromethyl)-2,1-benzothiazole;ethane?
The canonical SMILES for 3,5-dimethyl-7-(trifluoromethyl)-2,1-benzothiazole;ethane is CC.CC.Cc1cc(C(F)(F)F)c2nsc(C)c2c1.
What is the InChIKey of 3,5-dimethyl-7-(trifluoromethyl)-2,1-benzothiazole;ethane?
The InChIKey is CRGVKKMMKIGVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NS.2C2H6/c1-5-3-7-6(2)15-14-9(7)8(4-5)10(11,12)13;2*1-2/h3-4H,1-2H3;2*1-2H3.
What are the key properties of 3,5-dimethyl-7-(trifluoromethyl)-2,1-benzothiazole;ethane?
3,5-dimethyl-7-(trifluoromethyl)-2,1-benzothiazole;ethane has a molecular weight of 291.38 g/mol, XLogP of 5.98, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-7-(trifluoromethyl)-2,1-benzothiazole;ethane is sourced from PubChem (CID 177201808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).