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

C11H9FN2OS — CID 138713902

IUPAC2-amino-6-(4-fluorobut-1-ynyl)-1,3-benzothiazol-4-ol
SMILESNc1nc2c(O)cc(C#CCCF)cc2s1
InChIInChI=1S/C11H9FN2OS/c12-4-2-1-3-7-5-8(15)10-9(6-7)16-11(13)14-10/h5-6,15H,2,4H2,(H2,13,14)
InChIKeyKBVBLAQXIPTVCN-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.30
Rot. Bonds1

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

2-amino-6-(4-fluorobut-1-ynyl)-1,3-benzothiazol-4-ol (PubChem CID 138713902) has the molecular formula C11H9FN2OS and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-amino-6-(4-fluorobut-1-ynyl)-1,3-benzothiazol-4-ol.

Molecular Properties

Compound Name2-amino-6-(4-fluorobut-1-ynyl)-1,3-benzothiazol-4-ol
PubChem CID138713902
Molecular FormulaC11H9FN2OS
Molecular Weight236.27 g/mol
Exact Mass236.04
IUPAC Name2-amino-6-(4-fluorobut-1-ynyl)-1,3-benzothiazol-4-ol
SMILESNc1nc2c(O)cc(C#CCCF)cc2s1
InChIInChI=1S/C11H9FN2OS/c12-4-2-1-3-7-5-8(15)10-9(6-7)16-11(13)14-10/h5-6,15H,2,4H2,(H2,13,14)
InChIKeyKBVBLAQXIPTVCN-UHFFFAOYSA-N
XLogP2.30
TPSA59.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.30
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-(4-fluorobut-1-ynyl)-1,3-benzothiazol-4-ol?
The IUPAC name of 2-amino-6-(4-fluorobut-1-ynyl)-1,3-benzothiazol-4-ol (CID 138713902) is 2-amino-6-(4-fluorobut-1-ynyl)-1,3-benzothiazol-4-ol.
What is the SMILES notation for 2-amino-6-(4-fluorobut-1-ynyl)-1,3-benzothiazol-4-ol?
The canonical SMILES for 2-amino-6-(4-fluorobut-1-ynyl)-1,3-benzothiazol-4-ol is Nc1nc2c(O)cc(C#CCCF)cc2s1.
What is the InChIKey of 2-amino-6-(4-fluorobut-1-ynyl)-1,3-benzothiazol-4-ol?
The InChIKey is KBVBLAQXIPTVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2OS/c12-4-2-1-3-7-5-8(15)10-9(6-7)16-11(13)14-10/h5-6,15H,2,4H2,(H2,13,14).
What are the key properties of 2-amino-6-(4-fluorobut-1-ynyl)-1,3-benzothiazol-4-ol?
2-amino-6-(4-fluorobut-1-ynyl)-1,3-benzothiazol-4-ol has a molecular weight of 236.27 g/mol, XLogP of 2.30, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(4-fluorobut-1-ynyl)-1,3-benzothiazol-4-ol is sourced from PubChem (CID 138713902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).