N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2,2,2-trifluoroacetamide

C11H9F3N2OS — CID 9185268

IUPACN-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2,2,2-trifluoroacetamide
SMILESCc1ccc(C)c2sc(NC(=O)C(F)(F)F)nc12
InChIInChI=1S/C11H9F3N2OS/c1-5-3-4-6(2)8-7(5)15-10(18-8)16-9(17)11(12,13)14/h3-4H,1-2H3,(H,15,16,17)
InChIKeyAXBBBMIQZMPZHM-UHFFFAOYSA-N
MW274.27 g/mol
LogP3.41
Rot. Bonds1

About N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2,2,2-trifluoroacetamide

N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2,2,2-trifluoroacetamide (PubChem CID 9185268) has the molecular formula C11H9F3N2OS and a molecular weight of 274.27 g/mol. Its IUPAC name is N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2,2,2-trifluoroacetamide
PubChem CID9185268
Molecular FormulaC11H9F3N2OS
Molecular Weight274.27 g/mol
Exact Mass274.04
IUPAC NameN-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2,2,2-trifluoroacetamide
SMILESCc1ccc(C)c2sc(NC(=O)C(F)(F)F)nc12
InChIInChI=1S/C11H9F3N2OS/c1-5-3-4-6(2)8-7(5)15-10(18-8)16-9(17)11(12,13)14/h3-4H,1-2H3,(H,15,16,17)
InChIKeyAXBBBMIQZMPZHM-UHFFFAOYSA-N
XLogP3.41
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2,2,2-trifluoroacetamide (CID 9185268) is N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2,2,2-trifluoroacetamide is Cc1ccc(C)c2sc(NC(=O)C(F)(F)F)nc12.
What is the InChIKey of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2,2,2-trifluoroacetamide?
The InChIKey is AXBBBMIQZMPZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2OS/c1-5-3-4-6(2)8-7(5)15-10(18-8)16-9(17)11(12,13)14/h3-4H,1-2H3,(H,15,16,17).
What are the key properties of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2,2,2-trifluoroacetamide?
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2,2,2-trifluoroacetamide has a molecular weight of 274.27 g/mol, XLogP of 3.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 9185268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).