3-[2-(2-amino-1,3-thiazol-4-yl)ethynyl]-5-fluorobenzonitrile

C12H6FN3S — CID 51050145

IUPAC3-[2-(2-amino-1,3-thiazol-4-yl)ethynyl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(C#Cc2csc(N)n2)c1
InChIInChI=1S/C12H6FN3S/c13-10-4-8(3-9(5-10)6-14)1-2-11-7-17-12(15)16-11/h3-5,7H,(H2,15,16)
InChIKeyXVBCHFJLODWFML-UHFFFAOYSA-N
MW243.27 g/mol
LogP2.14
Rot. Bonds

About 3-[2-(2-amino-1,3-thiazol-4-yl)ethynyl]-5-fluorobenzonitrile

3-[2-(2-amino-1,3-thiazol-4-yl)ethynyl]-5-fluorobenzonitrile (PubChem CID 51050145) has the molecular formula C12H6FN3S and a molecular weight of 243.27 g/mol. Its IUPAC name is 3-[2-(2-amino-1,3-thiazol-4-yl)ethynyl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[2-(2-amino-1,3-thiazol-4-yl)ethynyl]-5-fluorobenzonitrile
PubChem CID51050145
Molecular FormulaC12H6FN3S
Molecular Weight243.27 g/mol
Exact Mass243.03
IUPAC Name3-[2-(2-amino-1,3-thiazol-4-yl)ethynyl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(C#Cc2csc(N)n2)c1
InChIInChI=1S/C12H6FN3S/c13-10-4-8(3-9(5-10)6-14)1-2-11-7-17-12(15)16-11/h3-5,7H,(H2,15,16)
InChIKeyXVBCHFJLODWFML-UHFFFAOYSA-N
XLogP2.14
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 52.14
H-Bond Donors ≤ 51
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 3-[2-(2-amino-1,3-thiazol-4-yl)ethynyl]-5-fluorobenzonitrile?
The IUPAC name of 3-[2-(2-amino-1,3-thiazol-4-yl)ethynyl]-5-fluorobenzonitrile (CID 51050145) is 3-[2-(2-amino-1,3-thiazol-4-yl)ethynyl]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[2-(2-amino-1,3-thiazol-4-yl)ethynyl]-5-fluorobenzonitrile?
The canonical SMILES for 3-[2-(2-amino-1,3-thiazol-4-yl)ethynyl]-5-fluorobenzonitrile is N#Cc1cc(F)cc(C#Cc2csc(N)n2)c1.
What is the InChIKey of 3-[2-(2-amino-1,3-thiazol-4-yl)ethynyl]-5-fluorobenzonitrile?
The InChIKey is XVBCHFJLODWFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6FN3S/c13-10-4-8(3-9(5-10)6-14)1-2-11-7-17-12(15)16-11/h3-5,7H,(H2,15,16).
What are the key properties of 3-[2-(2-amino-1,3-thiazol-4-yl)ethynyl]-5-fluorobenzonitrile?
3-[2-(2-amino-1,3-thiazol-4-yl)ethynyl]-5-fluorobenzonitrile has a molecular weight of 243.27 g/mol, XLogP of 2.14, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-amino-1,3-thiazol-4-yl)ethynyl]-5-fluorobenzonitrile is sourced from PubChem (CID 51050145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).