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

C24H17N5OS2 — CID 137133426

IUPAC2-amino-4-(4-hydroxyphenyl)-6-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile
SMILESCc1ccc(-c2nc(CSc3nc(N)c(C#N)c(-c4ccc(O)cc4)c3C#N)cs2)cc1
InChIInChI=1S/C24H17N5OS2/c1-14-2-4-16(5-3-14)23-28-17(12-31-23)13-32-24-20(11-26)21(19(10-25)22(27)29-24)15-6-8-18(30)9-7-15/h2-9,12,30H,13H2,1H3,(H2,27,29)
InChIKeyRXELHDZJTGZJHX-UHFFFAOYSA-N
MW455.57 g/mol
LogP5.50
Rot. Bonds5

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

2-amino-4-(4-hydroxyphenyl)-6-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile (PubChem CID 137133426) has the molecular formula C24H17N5OS2 and a molecular weight of 455.57 g/mol. Its IUPAC name is 2-amino-4-(4-hydroxyphenyl)-6-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-hydroxyphenyl)-6-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile
PubChem CID137133426
Molecular FormulaC24H17N5OS2
Molecular Weight455.57 g/mol
Exact Mass455.09
IUPAC Name2-amino-4-(4-hydroxyphenyl)-6-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile
SMILESCc1ccc(-c2nc(CSc3nc(N)c(C#N)c(-c4ccc(O)cc4)c3C#N)cs2)cc1
InChIInChI=1S/C24H17N5OS2/c1-14-2-4-16(5-3-14)23-28-17(12-31-23)13-32-24-20(11-26)21(19(10-25)22(27)29-24)15-6-8-18(30)9-7-15/h2-9,12,30H,13H2,1H3,(H2,27,29)
InChIKeyRXELHDZJTGZJHX-UHFFFAOYSA-N
XLogP5.50
TPSA119.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.57
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-hydroxyphenyl)-6-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-(4-hydroxyphenyl)-6-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile (CID 137133426) is 2-amino-4-(4-hydroxyphenyl)-6-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-(4-hydroxyphenyl)-6-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-(4-hydroxyphenyl)-6-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile is Cc1ccc(-c2nc(CSc3nc(N)c(C#N)c(-c4ccc(O)cc4)c3C#N)cs2)cc1.
What is the InChIKey of 2-amino-4-(4-hydroxyphenyl)-6-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile?
The InChIKey is RXELHDZJTGZJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N5OS2/c1-14-2-4-16(5-3-14)23-28-17(12-31-23)13-32-24-20(11-26)21(19(10-25)22(27)29-24)15-6-8-18(30)9-7-15/h2-9,12,30H,13H2,1H3,(H2,27,29).
What are the key properties of 2-amino-4-(4-hydroxyphenyl)-6-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile?
2-amino-4-(4-hydroxyphenyl)-6-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile has a molecular weight of 455.57 g/mol, XLogP of 5.50, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-hydroxyphenyl)-6-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 137133426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).