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

C13H10N2O3S — CID 754496

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenol
SMILESO=S1(=O)N=C(Nc2ccccc2O)c2ccccc21
InChIInChI=1S/C13H10N2O3S/c16-11-7-3-2-6-10(11)14-13-9-5-1-4-8-12(9)19(17,18)15-13/h1-8,16H,(H,14,15)
InChIKeyZVEMGZCIQSPWEG-UHFFFAOYSA-N
MW274.30 g/mol
LogP1.95
Rot. Bonds1

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

2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenol (PubChem CID 754496) has the molecular formula C13H10N2O3S and a molecular weight of 274.30 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenol.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenol
PubChem CID754496
Molecular FormulaC13H10N2O3S
Molecular Weight274.30 g/mol
Exact Mass274.04
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenol
SMILESO=S1(=O)N=C(Nc2ccccc2O)c2ccccc21
InChIInChI=1S/C13H10N2O3S/c16-11-7-3-2-6-10(11)14-13-9-5-1-4-8-12(9)19(17,18)15-13/h1-8,16H,(H,14,15)
InChIKeyZVEMGZCIQSPWEG-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': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenol?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenol (CID 754496) is 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenol.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenol?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenol is O=S1(=O)N=C(Nc2ccccc2O)c2ccccc21.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenol?
The InChIKey is ZVEMGZCIQSPWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O3S/c16-11-7-3-2-6-10(11)14-13-9-5-1-4-8-12(9)19(17,18)15-13/h1-8,16H,(H,14,15).
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenol?
2-[(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 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenol is sourced from PubChem (CID 754496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).