4-[[2-[(4-butoxyphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]benzonitrile

C22H18N6OS2 — CID 126494636

IUPAC4-[[2-[(4-butoxyphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]benzonitrile
SMILESCCCCOc1ccc(/N=N/c2nc3sc(/N=N/c4ccc(C#N)cc4)cc3s2)cc1
InChIInChI=1S/C22H18N6OS2/c1-2-3-12-29-18-10-8-17(9-11-18)26-28-22-24-21-19(30-22)13-20(31-21)27-25-16-6-4-15(14-23)5-7-16/h4-11,13H,2-3,12H2,1H3/b27-25+,28-26+
InChIKeyXRRHNMTZDNKNDK-NBHCHVEOSA-N
MW446.56 g/mol
LogP8.24
Rot. Bonds8

About 4-[[2-[(4-butoxyphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]benzonitrile

4-[[2-[(4-butoxyphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]benzonitrile (PubChem CID 126494636) has the molecular formula C22H18N6OS2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 4-[[2-[(4-butoxyphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-[(4-butoxyphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]benzonitrile
PubChem CID126494636
Molecular FormulaC22H18N6OS2
Molecular Weight446.56 g/mol
Exact Mass446.10
IUPAC Name4-[[2-[(4-butoxyphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]benzonitrile
SMILESCCCCOc1ccc(/N=N/c2nc3sc(/N=N/c4ccc(C#N)cc4)cc3s2)cc1
InChIInChI=1S/C22H18N6OS2/c1-2-3-12-29-18-10-8-17(9-11-18)26-28-22-24-21-19(30-22)13-20(31-21)27-25-16-6-4-15(14-23)5-7-16/h4-11,13H,2-3,12H2,1H3/b27-25+,28-26+
InChIKeyXRRHNMTZDNKNDK-NBHCHVEOSA-N
XLogP8.24
TPSA95.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.56
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-butoxyphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]benzonitrile?
The IUPAC name of 4-[[2-[(4-butoxyphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]benzonitrile (CID 126494636) is 4-[[2-[(4-butoxyphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]benzonitrile.
What is the SMILES notation for 4-[[2-[(4-butoxyphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]benzonitrile?
The canonical SMILES for 4-[[2-[(4-butoxyphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]benzonitrile is CCCCOc1ccc(/N=N/c2nc3sc(/N=N/c4ccc(C#N)cc4)cc3s2)cc1.
What is the InChIKey of 4-[[2-[(4-butoxyphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]benzonitrile?
The InChIKey is XRRHNMTZDNKNDK-NBHCHVEOSA-N. The full InChI is InChI=1S/C22H18N6OS2/c1-2-3-12-29-18-10-8-17(9-11-18)26-28-22-24-21-19(30-22)13-20(31-21)27-25-16-6-4-15(14-23)5-7-16/h4-11,13H,2-3,12H2,1H3/b27-25+,28-26+.
What are the key properties of 4-[[2-[(4-butoxyphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]benzonitrile?
4-[[2-[(4-butoxyphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]benzonitrile has a molecular weight of 446.56 g/mol, XLogP of 8.24, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4-butoxyphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]benzonitrile is sourced from PubChem (CID 126494636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).