2-amino-6-[3-(3-fluoroanilino)prop-1-ynyl]-1,3-benzothiazol-4-ol

C16H12FN3OS — CID 138713899

IUPAC2-amino-6-[3-(3-fluoroanilino)prop-1-ynyl]-1,3-benzothiazol-4-ol
SMILESNc1nc2c(O)cc(C#CCNc3cccc(F)c3)cc2s1
InChIInChI=1S/C16H12FN3OS/c17-11-4-1-5-12(9-11)19-6-2-3-10-7-13(21)15-14(8-10)22-16(18)20-15/h1,4-5,7-9,19,21H,6H2,(H2,18,20)
InChIKeyKFAXQZSZQIWLHY-UHFFFAOYSA-N
MW313.36 g/mol
LogP3.19
Rot. Bonds2

About 2-amino-6-[3-(3-fluoroanilino)prop-1-ynyl]-1,3-benzothiazol-4-ol

2-amino-6-[3-(3-fluoroanilino)prop-1-ynyl]-1,3-benzothiazol-4-ol (PubChem CID 138713899) has the molecular formula C16H12FN3OS and a molecular weight of 313.36 g/mol. Its IUPAC name is 2-amino-6-[3-(3-fluoroanilino)prop-1-ynyl]-1,3-benzothiazol-4-ol.

Molecular Properties

Compound Name2-amino-6-[3-(3-fluoroanilino)prop-1-ynyl]-1,3-benzothiazol-4-ol
PubChem CID138713899
Molecular FormulaC16H12FN3OS
Molecular Weight313.36 g/mol
Exact Mass313.07
IUPAC Name2-amino-6-[3-(3-fluoroanilino)prop-1-ynyl]-1,3-benzothiazol-4-ol
SMILESNc1nc2c(O)cc(C#CCNc3cccc(F)c3)cc2s1
InChIInChI=1S/C16H12FN3OS/c17-11-4-1-5-12(9-11)19-6-2-3-10-7-13(21)15-14(8-10)22-16(18)20-15/h1,4-5,7-9,19,21H,6H2,(H2,18,20)
InChIKeyKFAXQZSZQIWLHY-UHFFFAOYSA-N
XLogP3.19
TPSA71.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-amino-6-[3-(3-fluoroanilino)prop-1-ynyl]-1,3-benzothiazol-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[3-(3-fluoroanilino)prop-1-ynyl]-1,3-benzothiazol-4-ol?
The IUPAC name of 2-amino-6-[3-(3-fluoroanilino)prop-1-ynyl]-1,3-benzothiazol-4-ol (CID 138713899) is 2-amino-6-[3-(3-fluoroanilino)prop-1-ynyl]-1,3-benzothiazol-4-ol.
What is the SMILES notation for 2-amino-6-[3-(3-fluoroanilino)prop-1-ynyl]-1,3-benzothiazol-4-ol?
The canonical SMILES for 2-amino-6-[3-(3-fluoroanilino)prop-1-ynyl]-1,3-benzothiazol-4-ol is Nc1nc2c(O)cc(C#CCNc3cccc(F)c3)cc2s1.
What is the InChIKey of 2-amino-6-[3-(3-fluoroanilino)prop-1-ynyl]-1,3-benzothiazol-4-ol?
The InChIKey is KFAXQZSZQIWLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3OS/c17-11-4-1-5-12(9-11)19-6-2-3-10-7-13(21)15-14(8-10)22-16(18)20-15/h1,4-5,7-9,19,21H,6H2,(H2,18,20).
What are the key properties of 2-amino-6-[3-(3-fluoroanilino)prop-1-ynyl]-1,3-benzothiazol-4-ol?
2-amino-6-[3-(3-fluoroanilino)prop-1-ynyl]-1,3-benzothiazol-4-ol has a molecular weight of 313.36 g/mol, XLogP of 3.19, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[3-(3-fluoroanilino)prop-1-ynyl]-1,3-benzothiazol-4-ol is sourced from PubChem (CID 138713899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).