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

C24H16BrN5OS2 — CID 122188751

IUPAC2-amino-6-[[2-(4-bromophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
SMILESCOc1ccc(-c2c(C#N)c(N)nc(SCc3csc(-c4ccc(Br)cc4)n3)c2C#N)cc1
InChIInChI=1S/C24H16BrN5OS2/c1-31-18-8-4-14(5-9-18)21-19(10-26)22(28)30-24(20(21)11-27)33-13-17-12-32-23(29-17)15-2-6-16(25)7-3-15/h2-9,12H,13H2,1H3,(H2,28,30)
InChIKeyGJTVNCYVNSGGBA-UHFFFAOYSA-N
MW534.46 g/mol
LogP6.26
Rot. Bonds6

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

2-amino-6-[[2-(4-bromophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile (PubChem CID 122188751) has the molecular formula C24H16BrN5OS2 and a molecular weight of 534.46 g/mol. Its IUPAC name is 2-amino-6-[[2-(4-bromophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-6-[[2-(4-bromophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
PubChem CID122188751
Molecular FormulaC24H16BrN5OS2
Molecular Weight534.46 g/mol
Exact Mass533.00
IUPAC Name2-amino-6-[[2-(4-bromophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
SMILESCOc1ccc(-c2c(C#N)c(N)nc(SCc3csc(-c4ccc(Br)cc4)n3)c2C#N)cc1
InChIInChI=1S/C24H16BrN5OS2/c1-31-18-8-4-14(5-9-18)21-19(10-26)22(28)30-24(20(21)11-27)33-13-17-12-32-23(29-17)15-2-6-16(25)7-3-15/h2-9,12H,13H2,1H3,(H2,28,30)
InChIKeyGJTVNCYVNSGGBA-UHFFFAOYSA-N
XLogP6.26
TPSA108.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.46
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[[2-(4-bromophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-6-[[2-(4-bromophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile (CID 122188751) is 2-amino-6-[[2-(4-bromophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-6-[[2-(4-bromophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-6-[[2-(4-bromophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile is COc1ccc(-c2c(C#N)c(N)nc(SCc3csc(-c4ccc(Br)cc4)n3)c2C#N)cc1.
What is the InChIKey of 2-amino-6-[[2-(4-bromophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile?
The InChIKey is GJTVNCYVNSGGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BrN5OS2/c1-31-18-8-4-14(5-9-18)21-19(10-26)22(28)30-24(20(21)11-27)33-13-17-12-32-23(29-17)15-2-6-16(25)7-3-15/h2-9,12H,13H2,1H3,(H2,28,30).
What are the key properties of 2-amino-6-[[2-(4-bromophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile?
2-amino-6-[[2-(4-bromophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile has a molecular weight of 534.46 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[[2-(4-bromophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 122188751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).