2-amino-6-(3-fluoroprop-1-ynyl)-1,3-benzothiazol-4-ol

C10H7FN2OS — CID 138713772

IUPAC2-amino-6-(3-fluoroprop-1-ynyl)-1,3-benzothiazol-4-ol
SMILESNc1nc2c(O)cc(C#CCF)cc2s1
InChIInChI=1S/C10H7FN2OS/c11-3-1-2-6-4-7(14)9-8(5-6)15-10(12)13-9/h4-5,14H,3H2,(H2,12,13)
InChIKeyPGYCBPHBQCSJCP-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.91
Rot. Bonds

About 2-amino-6-(3-fluoroprop-1-ynyl)-1,3-benzothiazol-4-ol

2-amino-6-(3-fluoroprop-1-ynyl)-1,3-benzothiazol-4-ol (PubChem CID 138713772) has the molecular formula C10H7FN2OS and a molecular weight of 222.24 g/mol. Its IUPAC name is 2-amino-6-(3-fluoroprop-1-ynyl)-1,3-benzothiazol-4-ol.

Molecular Properties

Compound Name2-amino-6-(3-fluoroprop-1-ynyl)-1,3-benzothiazol-4-ol
PubChem CID138713772
Molecular FormulaC10H7FN2OS
Molecular Weight222.24 g/mol
Exact Mass222.03
IUPAC Name2-amino-6-(3-fluoroprop-1-ynyl)-1,3-benzothiazol-4-ol
SMILESNc1nc2c(O)cc(C#CCF)cc2s1
InChIInChI=1S/C10H7FN2OS/c11-3-1-2-6-4-7(14)9-8(5-6)15-10(12)13-9/h4-5,14H,3H2,(H2,12,13)
InChIKeyPGYCBPHBQCSJCP-UHFFFAOYSA-N
XLogP1.91
TPSA59.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(3-fluoroprop-1-ynyl)-1,3-benzothiazol-4-ol?
The IUPAC name of 2-amino-6-(3-fluoroprop-1-ynyl)-1,3-benzothiazol-4-ol (CID 138713772) is 2-amino-6-(3-fluoroprop-1-ynyl)-1,3-benzothiazol-4-ol.
What is the SMILES notation for 2-amino-6-(3-fluoroprop-1-ynyl)-1,3-benzothiazol-4-ol?
The canonical SMILES for 2-amino-6-(3-fluoroprop-1-ynyl)-1,3-benzothiazol-4-ol is Nc1nc2c(O)cc(C#CCF)cc2s1.
What is the InChIKey of 2-amino-6-(3-fluoroprop-1-ynyl)-1,3-benzothiazol-4-ol?
The InChIKey is PGYCBPHBQCSJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7FN2OS/c11-3-1-2-6-4-7(14)9-8(5-6)15-10(12)13-9/h4-5,14H,3H2,(H2,12,13).
What are the key properties of 2-amino-6-(3-fluoroprop-1-ynyl)-1,3-benzothiazol-4-ol?
2-amino-6-(3-fluoroprop-1-ynyl)-1,3-benzothiazol-4-ol has a molecular weight of 222.24 g/mol, XLogP of 1.91, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(3-fluoroprop-1-ynyl)-1,3-benzothiazol-4-ol is sourced from PubChem (CID 138713772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).