4-[4-(2-hydroxyethoxy)phenyl]-2-(phenylsulfanylmethylsulfanyl)-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile

C24H19N3O2S3 — CID 145170889

IUPAC4-[4-(2-hydroxyethoxy)phenyl]-2-(phenylsulfanylmethylsulfanyl)-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccc(OCCO)cc2)cc(-c2nccs2)nc1SCSc1ccccc1
InChIInChI=1S/C24H19N3O2S3/c25-15-21-20(17-6-8-18(9-7-17)29-12-11-28)14-22(24-26-10-13-30-24)27-23(21)32-16-31-19-4-2-1-3-5-19/h1-10,13-14,28H,11-12,16H2
InChIKeyQTUIYVNUZWSXLT-UHFFFAOYSA-N
MW477.64 g/mol
LogP5.96
Rot. Bonds9

About 4-[4-(2-hydroxyethoxy)phenyl]-2-(phenylsulfanylmethylsulfanyl)-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile

4-[4-(2-hydroxyethoxy)phenyl]-2-(phenylsulfanylmethylsulfanyl)-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile (PubChem CID 145170889) has the molecular formula C24H19N3O2S3 and a molecular weight of 477.64 g/mol. Its IUPAC name is 4-[4-(2-hydroxyethoxy)phenyl]-2-(phenylsulfanylmethylsulfanyl)-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[4-(2-hydroxyethoxy)phenyl]-2-(phenylsulfanylmethylsulfanyl)-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile
PubChem CID145170889
Molecular FormulaC24H19N3O2S3
Molecular Weight477.64 g/mol
Exact Mass477.06
IUPAC Name4-[4-(2-hydroxyethoxy)phenyl]-2-(phenylsulfanylmethylsulfanyl)-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccc(OCCO)cc2)cc(-c2nccs2)nc1SCSc1ccccc1
InChIInChI=1S/C24H19N3O2S3/c25-15-21-20(17-6-8-18(9-7-17)29-12-11-28)14-22(24-26-10-13-30-24)27-23(21)32-16-31-19-4-2-1-3-5-19/h1-10,13-14,28H,11-12,16H2
InChIKeyQTUIYVNUZWSXLT-UHFFFAOYSA-N
XLogP5.96
TPSA79.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.64
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-hydroxyethoxy)phenyl]-2-(phenylsulfanylmethylsulfanyl)-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile?
The IUPAC name of 4-[4-(2-hydroxyethoxy)phenyl]-2-(phenylsulfanylmethylsulfanyl)-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile (CID 145170889) is 4-[4-(2-hydroxyethoxy)phenyl]-2-(phenylsulfanylmethylsulfanyl)-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 4-[4-(2-hydroxyethoxy)phenyl]-2-(phenylsulfanylmethylsulfanyl)-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile?
The canonical SMILES for 4-[4-(2-hydroxyethoxy)phenyl]-2-(phenylsulfanylmethylsulfanyl)-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile is N#Cc1c(-c2ccc(OCCO)cc2)cc(-c2nccs2)nc1SCSc1ccccc1.
What is the InChIKey of 4-[4-(2-hydroxyethoxy)phenyl]-2-(phenylsulfanylmethylsulfanyl)-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile?
The InChIKey is QTUIYVNUZWSXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O2S3/c25-15-21-20(17-6-8-18(9-7-17)29-12-11-28)14-22(24-26-10-13-30-24)27-23(21)32-16-31-19-4-2-1-3-5-19/h1-10,13-14,28H,11-12,16H2.
What are the key properties of 4-[4-(2-hydroxyethoxy)phenyl]-2-(phenylsulfanylmethylsulfanyl)-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile?
4-[4-(2-hydroxyethoxy)phenyl]-2-(phenylsulfanylmethylsulfanyl)-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile has a molecular weight of 477.64 g/mol, XLogP of 5.96, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-hydroxyethoxy)phenyl]-2-(phenylsulfanylmethylsulfanyl)-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 145170889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).