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

C13H7IN2S — CID 54586230

IUPAC3-iodo-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]benzonitrile
SMILESCc1nc(C#Cc2cc(I)cc(C#N)c2)cs1
InChIInChI=1S/C13H7IN2S/c1-9-16-13(8-17-9)3-2-10-4-11(7-15)6-12(14)5-10/h4-6,8H,1H3
InChIKeyGEBAHYAEJWVOES-UHFFFAOYSA-N
MW350.18 g/mol
LogP3.33
Rot. Bonds

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

3-iodo-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]benzonitrile (PubChem CID 54586230) has the molecular formula C13H7IN2S and a molecular weight of 350.18 g/mol. Its IUPAC name is 3-iodo-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]benzonitrile.

Molecular Properties

Compound Name3-iodo-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]benzonitrile
PubChem CID54586230
Molecular FormulaC13H7IN2S
Molecular Weight350.18 g/mol
Exact Mass349.94
IUPAC Name3-iodo-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]benzonitrile
SMILESCc1nc(C#Cc2cc(I)cc(C#N)c2)cs1
InChIInChI=1S/C13H7IN2S/c1-9-16-13(8-17-9)3-2-10-4-11(7-15)6-12(14)5-10/h4-6,8H,1H3
InChIKeyGEBAHYAEJWVOES-UHFFFAOYSA-N
XLogP3.33
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.18
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]benzonitrile?
The IUPAC name of 3-iodo-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]benzonitrile (CID 54586230) is 3-iodo-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]benzonitrile.
What is the SMILES notation for 3-iodo-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]benzonitrile?
The canonical SMILES for 3-iodo-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]benzonitrile is Cc1nc(C#Cc2cc(I)cc(C#N)c2)cs1.
What is the InChIKey of 3-iodo-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]benzonitrile?
The InChIKey is GEBAHYAEJWVOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7IN2S/c1-9-16-13(8-17-9)3-2-10-4-11(7-15)6-12(14)5-10/h4-6,8H,1H3.
What are the key properties of 3-iodo-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]benzonitrile?
3-iodo-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]benzonitrile has a molecular weight of 350.18 g/mol, XLogP of 3.33, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]benzonitrile is sourced from PubChem (CID 54586230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).