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

C16H13F3N2O5S — CID 25115633

IUPAC2-[1,1-dioxo-2-[3-(trifluoromethoxy)phenyl]-3H-1,2-benzothiazol-3-yl]-N-hydroxyacetamide
SMILESO=C(CC1c2ccccc2S(=O)(=O)N1c1cccc(OC(F)(F)F)c1)NO
InChIInChI=1S/C16H13F3N2O5S/c17-16(18,19)26-11-5-3-4-10(8-11)21-13(9-15(22)20-23)12-6-1-2-7-14(12)27(21,24)25/h1-8,13,23H,9H2,(H,20,22)
InChIKeyPMEMXEQRJMMCSU-UHFFFAOYSA-N
MW402.35 g/mol
LogP2.73
Rot. Bonds4

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

2-[1,1-dioxo-2-[3-(trifluoromethoxy)phenyl]-3H-1,2-benzothiazol-3-yl]-N-hydroxyacetamide (PubChem CID 25115633) has the molecular formula C16H13F3N2O5S and a molecular weight of 402.35 g/mol. Its IUPAC name is 2-[1,1-dioxo-2-[3-(trifluoromethoxy)phenyl]-3H-1,2-benzothiazol-3-yl]-N-hydroxyacetamide.

Molecular Properties

Compound Name2-[1,1-dioxo-2-[3-(trifluoromethoxy)phenyl]-3H-1,2-benzothiazol-3-yl]-N-hydroxyacetamide
PubChem CID25115633
Molecular FormulaC16H13F3N2O5S
Molecular Weight402.35 g/mol
Exact Mass402.05
IUPAC Name2-[1,1-dioxo-2-[3-(trifluoromethoxy)phenyl]-3H-1,2-benzothiazol-3-yl]-N-hydroxyacetamide
SMILESO=C(CC1c2ccccc2S(=O)(=O)N1c1cccc(OC(F)(F)F)c1)NO
InChIInChI=1S/C16H13F3N2O5S/c17-16(18,19)26-11-5-3-4-10(8-11)21-13(9-15(22)20-23)12-6-1-2-7-14(12)27(21,24)25/h1-8,13,23H,9H2,(H,20,22)
InChIKeyPMEMXEQRJMMCSU-UHFFFAOYSA-N
XLogP2.73
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.35
LogP ≤ 52.73
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-[3-(trifluoromethoxy)phenyl]-3H-1,2-benzothiazol-3-yl]-N-hydroxyacetamide?
The IUPAC name of 2-[1,1-dioxo-2-[3-(trifluoromethoxy)phenyl]-3H-1,2-benzothiazol-3-yl]-N-hydroxyacetamide (CID 25115633) is 2-[1,1-dioxo-2-[3-(trifluoromethoxy)phenyl]-3H-1,2-benzothiazol-3-yl]-N-hydroxyacetamide.
What is the SMILES notation for 2-[1,1-dioxo-2-[3-(trifluoromethoxy)phenyl]-3H-1,2-benzothiazol-3-yl]-N-hydroxyacetamide?
The canonical SMILES for 2-[1,1-dioxo-2-[3-(trifluoromethoxy)phenyl]-3H-1,2-benzothiazol-3-yl]-N-hydroxyacetamide is O=C(CC1c2ccccc2S(=O)(=O)N1c1cccc(OC(F)(F)F)c1)NO.
What is the InChIKey of 2-[1,1-dioxo-2-[3-(trifluoromethoxy)phenyl]-3H-1,2-benzothiazol-3-yl]-N-hydroxyacetamide?
The InChIKey is PMEMXEQRJMMCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O5S/c17-16(18,19)26-11-5-3-4-10(8-11)21-13(9-15(22)20-23)12-6-1-2-7-14(12)27(21,24)25/h1-8,13,23H,9H2,(H,20,22).
What are the key properties of 2-[1,1-dioxo-2-[3-(trifluoromethoxy)phenyl]-3H-1,2-benzothiazol-3-yl]-N-hydroxyacetamide?
2-[1,1-dioxo-2-[3-(trifluoromethoxy)phenyl]-3H-1,2-benzothiazol-3-yl]-N-hydroxyacetamide has a molecular weight of 402.35 g/mol, XLogP of 2.73, 4 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-[3-(trifluoromethoxy)phenyl]-3H-1,2-benzothiazol-3-yl]-N-hydroxyacetamide is sourced from PubChem (CID 25115633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).