4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenol

C13H10N2O3S — CID 685053

IUPAC4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenol
SMILESO=S1(=O)N=C(Nc2ccc(O)cc2)c2ccccc21
InChIInChI=1S/C13H10N2O3S/c16-10-7-5-9(6-8-10)14-13-11-3-1-2-4-12(11)19(17,18)15-13/h1-8,16H,(H,14,15)
InChIKeyGCWCOOOHUNHQFD-UHFFFAOYSA-N
MW274.30 g/mol
LogP1.95
Rot. Bonds1

About 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenol

4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenol (PubChem CID 685053) has the molecular formula C13H10N2O3S and a molecular weight of 274.30 g/mol. Its IUPAC name is 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenol.

Molecular Properties

Compound Name4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenol
PubChem CID685053
Molecular FormulaC13H10N2O3S
Molecular Weight274.30 g/mol
Exact Mass274.04
IUPAC Name4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenol
SMILESO=S1(=O)N=C(Nc2ccc(O)cc2)c2ccccc21
InChIInChI=1S/C13H10N2O3S/c16-10-7-5-9(6-8-10)14-13-11-3-1-2-4-12(11)19(17,18)15-13/h1-8,16H,(H,14,15)
InChIKeyGCWCOOOHUNHQFD-UHFFFAOYSA-N
XLogP1.95
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenol?
The IUPAC name of 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenol (CID 685053) is 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenol.
What is the SMILES notation for 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenol?
The canonical SMILES for 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenol is O=S1(=O)N=C(Nc2ccc(O)cc2)c2ccccc21.
What is the InChIKey of 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenol?
The InChIKey is GCWCOOOHUNHQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O3S/c16-10-7-5-9(6-8-10)14-13-11-3-1-2-4-12(11)19(17,18)15-13/h1-8,16H,(H,14,15).
What are the key properties of 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenol?
4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenol has a molecular weight of 274.30 g/mol, XLogP of 1.95, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenol is sourced from PubChem (CID 685053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).