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

C13H10N2OS — CID 738658

IUPAC4-amino-2-(1,3-benzothiazol-2-yl)phenol
SMILESNc1ccc(O)c(-c2nc3ccccc3s2)c1
InChIInChI=1S/C13H10N2OS/c14-8-5-6-11(16)9(7-8)13-15-10-3-1-2-4-12(10)17-13/h1-7,16H,14H2
InChIKeyUBRCBHVOYDSGKZ-UHFFFAOYSA-N
MW242.30 g/mol
LogP3.25
Rot. Bonds1

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

4-amino-2-(1,3-benzothiazol-2-yl)phenol (PubChem CID 738658) has the molecular formula C13H10N2OS and a molecular weight of 242.30 g/mol. Its IUPAC name is 4-amino-2-(1,3-benzothiazol-2-yl)phenol.

Molecular Properties

Compound Name4-amino-2-(1,3-benzothiazol-2-yl)phenol
PubChem CID738658
Molecular FormulaC13H10N2OS
Molecular Weight242.30 g/mol
Exact Mass242.05
IUPAC Name4-amino-2-(1,3-benzothiazol-2-yl)phenol
SMILESNc1ccc(O)c(-c2nc3ccccc3s2)c1
InChIInChI=1S/C13H10N2OS/c14-8-5-6-11(16)9(7-8)13-15-10-3-1-2-4-12(10)17-13/h1-7,16H,14H2
InChIKeyUBRCBHVOYDSGKZ-UHFFFAOYSA-N
XLogP3.25
TPSA59.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(1,3-benzothiazol-2-yl)phenol?
The IUPAC name of 4-amino-2-(1,3-benzothiazol-2-yl)phenol (CID 738658) is 4-amino-2-(1,3-benzothiazol-2-yl)phenol.
What is the SMILES notation for 4-amino-2-(1,3-benzothiazol-2-yl)phenol?
The canonical SMILES for 4-amino-2-(1,3-benzothiazol-2-yl)phenol is Nc1ccc(O)c(-c2nc3ccccc3s2)c1.
What is the InChIKey of 4-amino-2-(1,3-benzothiazol-2-yl)phenol?
The InChIKey is UBRCBHVOYDSGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2OS/c14-8-5-6-11(16)9(7-8)13-15-10-3-1-2-4-12(10)17-13/h1-7,16H,14H2.
What are the key properties of 4-amino-2-(1,3-benzothiazol-2-yl)phenol?
4-amino-2-(1,3-benzothiazol-2-yl)phenol has a molecular weight of 242.30 g/mol, XLogP of 3.25, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(1,3-benzothiazol-2-yl)phenol is sourced from PubChem (CID 738658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).