4-amino-2-phenyl-1,3-benzothiazol-5-ol

C13H10N2OS — CID 54396314

IUPAC4-amino-2-phenyl-1,3-benzothiazol-5-ol
SMILESNc1c(O)ccc2sc(-c3ccccc3)nc12
InChIInChI=1S/C13H10N2OS/c14-11-9(16)6-7-10-12(11)15-13(17-10)8-4-2-1-3-5-8/h1-7,16H,14H2
InChIKeyVKFHSXYSXKIVOW-UHFFFAOYSA-N
MW242.30 g/mol
LogP3.25
Rot. Bonds1

About 4-amino-2-phenyl-1,3-benzothiazol-5-ol

4-amino-2-phenyl-1,3-benzothiazol-5-ol (PubChem CID 54396314) has the molecular formula C13H10N2OS and a molecular weight of 242.30 g/mol. Its IUPAC name is 4-amino-2-phenyl-1,3-benzothiazol-5-ol.

Molecular Properties

Compound Name4-amino-2-phenyl-1,3-benzothiazol-5-ol
PubChem CID54396314
Molecular FormulaC13H10N2OS
Molecular Weight242.30 g/mol
Exact Mass242.05
IUPAC Name4-amino-2-phenyl-1,3-benzothiazol-5-ol
SMILESNc1c(O)ccc2sc(-c3ccccc3)nc12
InChIInChI=1S/C13H10N2OS/c14-11-9(16)6-7-10-12(11)15-13(17-10)8-4-2-1-3-5-8/h1-7,16H,14H2
InChIKeyVKFHSXYSXKIVOW-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': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-phenyl-1,3-benzothiazol-5-ol?
The IUPAC name of 4-amino-2-phenyl-1,3-benzothiazol-5-ol (CID 54396314) is 4-amino-2-phenyl-1,3-benzothiazol-5-ol.
What is the SMILES notation for 4-amino-2-phenyl-1,3-benzothiazol-5-ol?
The canonical SMILES for 4-amino-2-phenyl-1,3-benzothiazol-5-ol is Nc1c(O)ccc2sc(-c3ccccc3)nc12.
What is the InChIKey of 4-amino-2-phenyl-1,3-benzothiazol-5-ol?
The InChIKey is VKFHSXYSXKIVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2OS/c14-11-9(16)6-7-10-12(11)15-13(17-10)8-4-2-1-3-5-8/h1-7,16H,14H2.
What are the key properties of 4-amino-2-phenyl-1,3-benzothiazol-5-ol?
4-amino-2-phenyl-1,3-benzothiazol-5-ol 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-phenyl-1,3-benzothiazol-5-ol is sourced from PubChem (CID 54396314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).