4-[2-(3-fluorophenyl)ethynyl]-1,3-thiazol-2-amine

C11H7FN2S — CID 11629906

IUPAC4-[2-(3-fluorophenyl)ethynyl]-1,3-thiazol-2-amine
SMILESNc1nc(C#Cc2cccc(F)c2)cs1
InChIInChI=1S/C11H7FN2S/c12-9-3-1-2-8(6-9)4-5-10-7-15-11(13)14-10/h1-3,6-7H,(H2,13,14)
InChIKeyXTUCFPVDIBJRML-UHFFFAOYSA-N
MW218.26 g/mol
LogP2.26
Rot. Bonds

About 4-[2-(3-fluorophenyl)ethynyl]-1,3-thiazol-2-amine

4-[2-(3-fluorophenyl)ethynyl]-1,3-thiazol-2-amine (PubChem CID 11629906) has the molecular formula C11H7FN2S and a molecular weight of 218.26 g/mol. Its IUPAC name is 4-[2-(3-fluorophenyl)ethynyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[2-(3-fluorophenyl)ethynyl]-1,3-thiazol-2-amine
PubChem CID11629906
Molecular FormulaC11H7FN2S
Molecular Weight218.26 g/mol
Exact Mass218.03
IUPAC Name4-[2-(3-fluorophenyl)ethynyl]-1,3-thiazol-2-amine
SMILESNc1nc(C#Cc2cccc(F)c2)cs1
InChIInChI=1S/C11H7FN2S/c12-9-3-1-2-8(6-9)4-5-10-7-15-11(13)14-10/h1-3,6-7H,(H2,13,14)
InChIKeyXTUCFPVDIBJRML-UHFFFAOYSA-N
XLogP2.26
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-Fluorophenyl)-1,3-thiazol-2-amine
CID 722371
4-(3,4-Difluorophenyl)-1,3-thiazol-2-amine
CID 706326
2-Bromo-4-(3-fluorophenylethynyl)thiazole
CID 11536470
4-(3,5-Difluorophenylethynyl)-2-methylthiazole
CID 11543200
4-(2-(3-Fluorophenyl)ethynyl)-2-methylthiazole
CID 11557579
4-(2-Fluorophenylethynyl)-2-methylthiazole
CID 11572058
3-[(2-Aminothiazol)-4-ethynyl]-5-fluorobenzonitrile
CID 51050145
4-(3-Fluorophenyl)-1,3-thiazol-2-amine
CID 777996
4-(2-Fluorophenyl)-1,3-thiazol-2-amine
CID 2737696
4-Benzyl-1,3-thiazol-2-amine
CID 346931
2-Amino-4-(2,4-difluorophenyl)thiazole
CID 611370
4-(2-(4-Fluorophenyl)ethynyl)-2-methylthiazole
CID 11550292

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-fluorophenyl)ethynyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-[2-(3-fluorophenyl)ethynyl]-1,3-thiazol-2-amine (CID 11629906) is 4-[2-(3-fluorophenyl)ethynyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[2-(3-fluorophenyl)ethynyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-[2-(3-fluorophenyl)ethynyl]-1,3-thiazol-2-amine is Nc1nc(C#Cc2cccc(F)c2)cs1.
What is the InChIKey of 4-[2-(3-fluorophenyl)ethynyl]-1,3-thiazol-2-amine?
The InChIKey is XTUCFPVDIBJRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7FN2S/c12-9-3-1-2-8(6-9)4-5-10-7-15-11(13)14-10/h1-3,6-7H,(H2,13,14).
What are the key properties of 4-[2-(3-fluorophenyl)ethynyl]-1,3-thiazol-2-amine?
4-[2-(3-fluorophenyl)ethynyl]-1,3-thiazol-2-amine has a molecular weight of 218.26 g/mol, XLogP of 2.26, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-fluorophenyl)ethynyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 11629906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).