2-[1,1-dioxo-2-[4-(2,2,2-trifluoroethoxy)phenyl]-3H-1,2-benzothiazol-3-yl]-N-hydroxyacetamide

C17H15F3N2O5S — CID 25116323

IUPAC2-[1,1-dioxo-2-[4-(2,2,2-trifluoroethoxy)phenyl]-3H-1,2-benzothiazol-3-yl]-N-hydroxyacetamide
SMILESO=C(CC1c2ccccc2S(=O)(=O)N1c1ccc(OCC(F)(F)F)cc1)NO
InChIInChI=1S/C17H15F3N2O5S/c18-17(19,20)10-27-12-7-5-11(6-8-12)22-14(9-16(23)21-24)13-3-1-2-4-15(13)28(22,25)26/h1-8,14,24H,9-10H2,(H,21,23)
InChIKeyWHNSQFWHQJXJNZ-UHFFFAOYSA-N
MW416.38 g/mol
LogP2.77
Rot. Bonds5

About 2-[1,1-dioxo-2-[4-(2,2,2-trifluoroethoxy)phenyl]-3H-1,2-benzothiazol-3-yl]-N-hydroxyacetamide

2-[1,1-dioxo-2-[4-(2,2,2-trifluoroethoxy)phenyl]-3H-1,2-benzothiazol-3-yl]-N-hydroxyacetamide (PubChem CID 25116323) has the molecular formula C17H15F3N2O5S and a molecular weight of 416.38 g/mol. Its IUPAC name is 2-[1,1-dioxo-2-[4-(2,2,2-trifluoroethoxy)phenyl]-3H-1,2-benzothiazol-3-yl]-N-hydroxyacetamide.

Molecular Properties

Compound Name2-[1,1-dioxo-2-[4-(2,2,2-trifluoroethoxy)phenyl]-3H-1,2-benzothiazol-3-yl]-N-hydroxyacetamide
PubChem CID25116323
Molecular FormulaC17H15F3N2O5S
Molecular Weight416.38 g/mol
Exact Mass416.07
IUPAC Name2-[1,1-dioxo-2-[4-(2,2,2-trifluoroethoxy)phenyl]-3H-1,2-benzothiazol-3-yl]-N-hydroxyacetamide
SMILESO=C(CC1c2ccccc2S(=O)(=O)N1c1ccc(OCC(F)(F)F)cc1)NO
InChIInChI=1S/C17H15F3N2O5S/c18-17(19,20)10-27-12-7-5-11(6-8-12)22-14(9-16(23)21-24)13-3-1-2-4-15(13)28(22,25)26/h1-8,14,24H,9-10H2,(H,21,23)
InChIKeyWHNSQFWHQJXJNZ-UHFFFAOYSA-N
XLogP2.77
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.38
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1,1-dioxo-2-[4-(2,2,2-trifluoroethoxy)phenyl]-3H-1,2-benzothiazol-3-yl]-N-hydroxyacetamide?
The IUPAC name of 2-[1,1-dioxo-2-[4-(2,2,2-trifluoroethoxy)phenyl]-3H-1,2-benzothiazol-3-yl]-N-hydroxyacetamide (CID 25116323) is 2-[1,1-dioxo-2-[4-(2,2,2-trifluoroethoxy)phenyl]-3H-1,2-benzothiazol-3-yl]-N-hydroxyacetamide.
What is the SMILES notation for 2-[1,1-dioxo-2-[4-(2,2,2-trifluoroethoxy)phenyl]-3H-1,2-benzothiazol-3-yl]-N-hydroxyacetamide?
The canonical SMILES for 2-[1,1-dioxo-2-[4-(2,2,2-trifluoroethoxy)phenyl]-3H-1,2-benzothiazol-3-yl]-N-hydroxyacetamide is O=C(CC1c2ccccc2S(=O)(=O)N1c1ccc(OCC(F)(F)F)cc1)NO.
What is the InChIKey of 2-[1,1-dioxo-2-[4-(2,2,2-trifluoroethoxy)phenyl]-3H-1,2-benzothiazol-3-yl]-N-hydroxyacetamide?
The InChIKey is WHNSQFWHQJXJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O5S/c18-17(19,20)10-27-12-7-5-11(6-8-12)22-14(9-16(23)21-24)13-3-1-2-4-15(13)28(22,25)26/h1-8,14,24H,9-10H2,(H,21,23).
What are the key properties of 2-[1,1-dioxo-2-[4-(2,2,2-trifluoroethoxy)phenyl]-3H-1,2-benzothiazol-3-yl]-N-hydroxyacetamide?
2-[1,1-dioxo-2-[4-(2,2,2-trifluoroethoxy)phenyl]-3H-1,2-benzothiazol-3-yl]-N-hydroxyacetamide has a molecular weight of 416.38 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1-dioxo-2-[4-(2,2,2-trifluoroethoxy)phenyl]-3H-1,2-benzothiazol-3-yl]-N-hydroxyacetamide is sourced from PubChem (CID 25116323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).