3-fluoro-5-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-2-pyridinyl]benzonitrile

C18H10FN3S — CID 16662948

IUPAC3-fluoro-5-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-2-pyridinyl]benzonitrile
SMILESCc1nc(C#Cc2ccc(-c3cc(F)cc(C#N)c3)nc2)cs1
InChIInChI=1S/C18H10FN3S/c1-12-22-17(11-23-12)4-2-13-3-5-18(21-10-13)15-6-14(9-20)7-16(19)8-15/h3,5-8,10-11H,1H3
InChIKeySYOSUEIMOYEGKU-UHFFFAOYSA-N
MW319.36 g/mol
LogP3.92
Rot. Bonds1

About 3-fluoro-5-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-2-pyridinyl]benzonitrile

3-fluoro-5-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-2-pyridinyl]benzonitrile (PubChem CID 16662948) has the molecular formula C18H10FN3S and a molecular weight of 319.36 g/mol. Its IUPAC name is 3-fluoro-5-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-2-pyridinyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-2-pyridinyl]benzonitrile
PubChem CID16662948
Molecular FormulaC18H10FN3S
Molecular Weight319.36 g/mol
Exact Mass319.06
IUPAC Name3-fluoro-5-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-2-pyridinyl]benzonitrile
SMILESCc1nc(C#Cc2ccc(-c3cc(F)cc(C#N)c3)nc2)cs1
InChIInChI=1S/C18H10FN3S/c1-12-22-17(11-23-12)4-2-13-3-5-18(21-10-13)15-6-14(9-20)7-16(19)8-15/h3,5-8,10-11H,1H3
InChIKeySYOSUEIMOYEGKU-UHFFFAOYSA-N
XLogP3.92
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.92
H-Bond Donors ≤ 50
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-fluoro-5-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-2-pyridinyl]benzonitrile?
The IUPAC name of 3-fluoro-5-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-2-pyridinyl]benzonitrile (CID 16662948) is 3-fluoro-5-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-2-pyridinyl]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-2-pyridinyl]benzonitrile?
The canonical SMILES for 3-fluoro-5-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-2-pyridinyl]benzonitrile is Cc1nc(C#Cc2ccc(-c3cc(F)cc(C#N)c3)nc2)cs1.
What is the InChIKey of 3-fluoro-5-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-2-pyridinyl]benzonitrile?
The InChIKey is SYOSUEIMOYEGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10FN3S/c1-12-22-17(11-23-12)4-2-13-3-5-18(21-10-13)15-6-14(9-20)7-16(19)8-15/h3,5-8,10-11H,1H3.
What are the key properties of 3-fluoro-5-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-2-pyridinyl]benzonitrile?
3-fluoro-5-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-2-pyridinyl]benzonitrile has a molecular weight of 319.36 g/mol, XLogP of 3.92, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-2-pyridinyl]benzonitrile is sourced from PubChem (CID 16662948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).