2-(1,1-dioxo-2-phenyl-3H-[1,3]dioxolo[4,5-f][1,2]benzothiazol-3-yl)-N-hydroxyacetamide

C16H14N2O6S — CID 25113849

IUPAC2-(1,1-dioxo-2-phenyl-3H-[1,3]dioxolo[4,5-f][1,2]benzothiazol-3-yl)-N-hydroxyacetamide
SMILESO=C(CC1c2cc3c(cc2S(=O)(=O)N1c1ccccc1)OCO3)NO
InChIInChI=1S/C16H14N2O6S/c19-16(17-20)7-12-11-6-13-14(24-9-23-13)8-15(11)25(21,22)18(12)10-4-2-1-3-5-10/h1-6,8,12,20H,7,9H2,(H,17,19)
InChIKeyWRPNYJSOUWBPNH-UHFFFAOYSA-N
MW362.36 g/mol
LogP1.56
Rot. Bonds3

About 2-(1,1-dioxo-2-phenyl-3H-[1,3]dioxolo[4,5-f][1,2]benzothiazol-3-yl)-N-hydroxyacetamide

2-(1,1-dioxo-2-phenyl-3H-[1,3]dioxolo[4,5-f][1,2]benzothiazol-3-yl)-N-hydroxyacetamide (PubChem CID 25113849) has the molecular formula C16H14N2O6S and a molecular weight of 362.36 g/mol. Its IUPAC name is 2-(1,1-dioxo-2-phenyl-3H-[1,3]dioxolo[4,5-f][1,2]benzothiazol-3-yl)-N-hydroxyacetamide.

Molecular Properties

Compound Name2-(1,1-dioxo-2-phenyl-3H-[1,3]dioxolo[4,5-f][1,2]benzothiazol-3-yl)-N-hydroxyacetamide
PubChem CID25113849
Molecular FormulaC16H14N2O6S
Molecular Weight362.36 g/mol
Exact Mass362.06
IUPAC Name2-(1,1-dioxo-2-phenyl-3H-[1,3]dioxolo[4,5-f][1,2]benzothiazol-3-yl)-N-hydroxyacetamide
SMILESO=C(CC1c2cc3c(cc2S(=O)(=O)N1c1ccccc1)OCO3)NO
InChIInChI=1S/C16H14N2O6S/c19-16(17-20)7-12-11-6-13-14(24-9-23-13)8-15(11)25(21,22)18(12)10-4-2-1-3-5-10/h1-6,8,12,20H,7,9H2,(H,17,19)
InChIKeyWRPNYJSOUWBPNH-UHFFFAOYSA-N
XLogP1.56
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-phenyl-3H-[1,3]dioxolo[4,5-f][1,2]benzothiazol-3-yl)-N-hydroxyacetamide?
The IUPAC name of 2-(1,1-dioxo-2-phenyl-3H-[1,3]dioxolo[4,5-f][1,2]benzothiazol-3-yl)-N-hydroxyacetamide (CID 25113849) is 2-(1,1-dioxo-2-phenyl-3H-[1,3]dioxolo[4,5-f][1,2]benzothiazol-3-yl)-N-hydroxyacetamide.
What is the SMILES notation for 2-(1,1-dioxo-2-phenyl-3H-[1,3]dioxolo[4,5-f][1,2]benzothiazol-3-yl)-N-hydroxyacetamide?
The canonical SMILES for 2-(1,1-dioxo-2-phenyl-3H-[1,3]dioxolo[4,5-f][1,2]benzothiazol-3-yl)-N-hydroxyacetamide is O=C(CC1c2cc3c(cc2S(=O)(=O)N1c1ccccc1)OCO3)NO.
What is the InChIKey of 2-(1,1-dioxo-2-phenyl-3H-[1,3]dioxolo[4,5-f][1,2]benzothiazol-3-yl)-N-hydroxyacetamide?
The InChIKey is WRPNYJSOUWBPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O6S/c19-16(17-20)7-12-11-6-13-14(24-9-23-13)8-15(11)25(21,22)18(12)10-4-2-1-3-5-10/h1-6,8,12,20H,7,9H2,(H,17,19).
What are the key properties of 2-(1,1-dioxo-2-phenyl-3H-[1,3]dioxolo[4,5-f][1,2]benzothiazol-3-yl)-N-hydroxyacetamide?
2-(1,1-dioxo-2-phenyl-3H-[1,3]dioxolo[4,5-f][1,2]benzothiazol-3-yl)-N-hydroxyacetamide has a molecular weight of 362.36 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-2-phenyl-3H-[1,3]dioxolo[4,5-f][1,2]benzothiazol-3-yl)-N-hydroxyacetamide is sourced from PubChem (CID 25113849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).