2-[[2-[2-[5-[(2-cyanophenyl)methyl]-1,3-thiazol-2-yl]hydrazinyl]-1,3-thiazol-5-yl]methyl]benzonitrile

C22H16N6S2 — CID 87353099

IUPAC2-[[2-[2-[5-[(2-cyanophenyl)methyl]-1,3-thiazol-2-yl]hydrazinyl]-1,3-thiazol-5-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cc1cnc(NNc2ncc(Cc3ccccc3C#N)s2)s1
InChIInChI=1S/C22H16N6S2/c23-11-17-7-3-1-5-15(17)9-19-13-25-21(29-19)27-28-22-26-14-20(30-22)10-16-6-2-4-8-18(16)12-24/h1-8,13-14H,9-10H2,(H,25,27)(H,26,28)
InChIKeyMQCYOAPPCVGUOH-UHFFFAOYSA-N
MW428.55 g/mol
LogP4.96
Rot. Bonds7

About 2-[[2-[2-[5-[(2-cyanophenyl)methyl]-1,3-thiazol-2-yl]hydrazinyl]-1,3-thiazol-5-yl]methyl]benzonitrile

2-[[2-[2-[5-[(2-cyanophenyl)methyl]-1,3-thiazol-2-yl]hydrazinyl]-1,3-thiazol-5-yl]methyl]benzonitrile (PubChem CID 87353099) has the molecular formula C22H16N6S2 and a molecular weight of 428.55 g/mol. Its IUPAC name is 2-[[2-[2-[5-[(2-cyanophenyl)methyl]-1,3-thiazol-2-yl]hydrazinyl]-1,3-thiazol-5-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-[2-[5-[(2-cyanophenyl)methyl]-1,3-thiazol-2-yl]hydrazinyl]-1,3-thiazol-5-yl]methyl]benzonitrile
PubChem CID87353099
Molecular FormulaC22H16N6S2
Molecular Weight428.55 g/mol
Exact Mass428.09
IUPAC Name2-[[2-[2-[5-[(2-cyanophenyl)methyl]-1,3-thiazol-2-yl]hydrazinyl]-1,3-thiazol-5-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cc1cnc(NNc2ncc(Cc3ccccc3C#N)s2)s1
InChIInChI=1S/C22H16N6S2/c23-11-17-7-3-1-5-15(17)9-19-13-25-21(29-19)27-28-22-26-14-20(30-22)10-16-6-2-4-8-18(16)12-24/h1-8,13-14H,9-10H2,(H,25,27)(H,26,28)
InChIKeyMQCYOAPPCVGUOH-UHFFFAOYSA-N
XLogP4.96
TPSA97.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[5-[(2-cyanophenyl)methyl]-1,3-thiazol-2-yl]hydrazinyl]-1,3-thiazol-5-yl]methyl]benzonitrile?
The IUPAC name of 2-[[2-[2-[5-[(2-cyanophenyl)methyl]-1,3-thiazol-2-yl]hydrazinyl]-1,3-thiazol-5-yl]methyl]benzonitrile (CID 87353099) is 2-[[2-[2-[5-[(2-cyanophenyl)methyl]-1,3-thiazol-2-yl]hydrazinyl]-1,3-thiazol-5-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-[2-[5-[(2-cyanophenyl)methyl]-1,3-thiazol-2-yl]hydrazinyl]-1,3-thiazol-5-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[2-[2-[5-[(2-cyanophenyl)methyl]-1,3-thiazol-2-yl]hydrazinyl]-1,3-thiazol-5-yl]methyl]benzonitrile is N#Cc1ccccc1Cc1cnc(NNc2ncc(Cc3ccccc3C#N)s2)s1.
What is the InChIKey of 2-[[2-[2-[5-[(2-cyanophenyl)methyl]-1,3-thiazol-2-yl]hydrazinyl]-1,3-thiazol-5-yl]methyl]benzonitrile?
The InChIKey is MQCYOAPPCVGUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6S2/c23-11-17-7-3-1-5-15(17)9-19-13-25-21(29-19)27-28-22-26-14-20(30-22)10-16-6-2-4-8-18(16)12-24/h1-8,13-14H,9-10H2,(H,25,27)(H,26,28).
What are the key properties of 2-[[2-[2-[5-[(2-cyanophenyl)methyl]-1,3-thiazol-2-yl]hydrazinyl]-1,3-thiazol-5-yl]methyl]benzonitrile?
2-[[2-[2-[5-[(2-cyanophenyl)methyl]-1,3-thiazol-2-yl]hydrazinyl]-1,3-thiazol-5-yl]methyl]benzonitrile has a molecular weight of 428.55 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[5-[(2-cyanophenyl)methyl]-1,3-thiazol-2-yl]hydrazinyl]-1,3-thiazol-5-yl]methyl]benzonitrile is sourced from PubChem (CID 87353099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).