2-ethylpentanamide;5-(trifluoromethyl)-3H-1,3-benzothiazol-2-one

C15H19F3N2O2S — CID 131729126

IUPAC2-ethylpentanamide;5-(trifluoromethyl)-3H-1,3-benzothiazol-2-one
SMILESCCCC(CC)C(N)=O.O=c1[nH]c2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C8H4F3NOS.C7H15NO/c9-8(10,11)4-1-2-6-5(3-4)12-7(13)14-6;1-3-5-6(4-2)7(8)9/h1-3H,(H,12,13);6H,3-5H2,1-2H3,(H2,8,9)
InChIKeyDCXSDYQJXBCPGD-UHFFFAOYSA-N
MW348.39 g/mol
LogP3.91
Rot. Bonds4

About 2-ethylpentanamide;5-(trifluoromethyl)-3H-1,3-benzothiazol-2-one

2-ethylpentanamide;5-(trifluoromethyl)-3H-1,3-benzothiazol-2-one (PubChem CID 131729126) has the molecular formula C15H19F3N2O2S and a molecular weight of 348.39 g/mol. Its IUPAC name is 2-ethylpentanamide;5-(trifluoromethyl)-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name2-ethylpentanamide;5-(trifluoromethyl)-3H-1,3-benzothiazol-2-one
PubChem CID131729126
Molecular FormulaC15H19F3N2O2S
Molecular Weight348.39 g/mol
Exact Mass348.11
IUPAC Name2-ethylpentanamide;5-(trifluoromethyl)-3H-1,3-benzothiazol-2-one
SMILESCCCC(CC)C(N)=O.O=c1[nH]c2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C8H4F3NOS.C7H15NO/c9-8(10,11)4-1-2-6-5(3-4)12-7(13)14-6;1-3-5-6(4-2)7(8)9/h1-3H,(H,12,13);6H,3-5H2,1-2H3,(H2,8,9)
InChIKeyDCXSDYQJXBCPGD-UHFFFAOYSA-N
XLogP3.91
TPSA75.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-ethylpentanamide;5-(trifluoromethyl)-3H-1,3-benzothiazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethylpentanamide;5-(trifluoromethyl)-3H-1,3-benzothiazol-2-one?
The IUPAC name of 2-ethylpentanamide;5-(trifluoromethyl)-3H-1,3-benzothiazol-2-one (CID 131729126) is 2-ethylpentanamide;5-(trifluoromethyl)-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 2-ethylpentanamide;5-(trifluoromethyl)-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 2-ethylpentanamide;5-(trifluoromethyl)-3H-1,3-benzothiazol-2-one is CCCC(CC)C(N)=O.O=c1[nH]c2cc(C(F)(F)F)ccc2s1.
What is the InChIKey of 2-ethylpentanamide;5-(trifluoromethyl)-3H-1,3-benzothiazol-2-one?
The InChIKey is DCXSDYQJXBCPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3NOS.C7H15NO/c9-8(10,11)4-1-2-6-5(3-4)12-7(13)14-6;1-3-5-6(4-2)7(8)9/h1-3H,(H,12,13);6H,3-5H2,1-2H3,(H2,8,9).
What are the key properties of 2-ethylpentanamide;5-(trifluoromethyl)-3H-1,3-benzothiazol-2-one?
2-ethylpentanamide;5-(trifluoromethyl)-3H-1,3-benzothiazol-2-one has a molecular weight of 348.39 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylpentanamide;5-(trifluoromethyl)-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 131729126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).