2-amino-6-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-hydroxyphenyl)pyridine-3,5-dicarbonitrile

C23H14FN5OS2 — CID 137133422

IUPAC2-amino-6-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-hydroxyphenyl)pyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)nc(SCc2csc(-c3ccccc3F)n2)c(C#N)c1-c1ccc(O)cc1
InChIInChI=1S/C23H14FN5OS2/c24-19-4-2-1-3-16(19)22-28-14(11-31-22)12-32-23-18(10-26)20(17(9-25)21(27)29-23)13-5-7-15(30)8-6-13/h1-8,11,30H,12H2,(H2,27,29)
InChIKeyIFEWZNBZRHKPTM-UHFFFAOYSA-N
MW459.53 g/mol
LogP5.33
Rot. Bonds5

About 2-amino-6-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-hydroxyphenyl)pyridine-3,5-dicarbonitrile

2-amino-6-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-hydroxyphenyl)pyridine-3,5-dicarbonitrile (PubChem CID 137133422) has the molecular formula C23H14FN5OS2 and a molecular weight of 459.53 g/mol. Its IUPAC name is 2-amino-6-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-hydroxyphenyl)pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-6-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-hydroxyphenyl)pyridine-3,5-dicarbonitrile
PubChem CID137133422
Molecular FormulaC23H14FN5OS2
Molecular Weight459.53 g/mol
Exact Mass459.06
IUPAC Name2-amino-6-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-hydroxyphenyl)pyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)nc(SCc2csc(-c3ccccc3F)n2)c(C#N)c1-c1ccc(O)cc1
InChIInChI=1S/C23H14FN5OS2/c24-19-4-2-1-3-16(19)22-28-14(11-31-22)12-32-23-18(10-26)20(17(9-25)21(27)29-23)13-5-7-15(30)8-6-13/h1-8,11,30H,12H2,(H2,27,29)
InChIKeyIFEWZNBZRHKPTM-UHFFFAOYSA-N
XLogP5.33
TPSA119.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.53
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-hydroxyphenyl)pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-6-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-hydroxyphenyl)pyridine-3,5-dicarbonitrile (CID 137133422) is 2-amino-6-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-hydroxyphenyl)pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-6-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-hydroxyphenyl)pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-6-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-hydroxyphenyl)pyridine-3,5-dicarbonitrile is N#Cc1c(N)nc(SCc2csc(-c3ccccc3F)n2)c(C#N)c1-c1ccc(O)cc1.
What is the InChIKey of 2-amino-6-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-hydroxyphenyl)pyridine-3,5-dicarbonitrile?
The InChIKey is IFEWZNBZRHKPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14FN5OS2/c24-19-4-2-1-3-16(19)22-28-14(11-31-22)12-32-23-18(10-26)20(17(9-25)21(27)29-23)13-5-7-15(30)8-6-13/h1-8,11,30H,12H2,(H2,27,29).
What are the key properties of 2-amino-6-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-hydroxyphenyl)pyridine-3,5-dicarbonitrile?
2-amino-6-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-hydroxyphenyl)pyridine-3,5-dicarbonitrile has a molecular weight of 459.53 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-hydroxyphenyl)pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 137133422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).