2-[[4-[(4-butoxyphenyl)diazenyl]phenyl]diazenyl]thieno[2,3-d][1,3]thiazole-5-carbonitrile

C22H18N6OS2 — CID 126494633

IUPAC2-[[4-[(4-butoxyphenyl)diazenyl]phenyl]diazenyl]thieno[2,3-d][1,3]thiazole-5-carbonitrile
SMILESCCCCOc1ccc(/N=N/c2ccc(/N=N/c3nc4sc(C#N)cc4s3)cc2)cc1
InChIInChI=1S/C22H18N6OS2/c1-2-3-12-29-18-10-8-17(9-11-18)26-25-15-4-6-16(7-5-15)27-28-22-24-21-20(31-22)13-19(14-23)30-21/h4-11,13H,2-3,12H2,1H3/b26-25+,28-27+
InChIKeyFFFJUODQEDJQQP-PAMTUDGESA-N
MW446.56 g/mol
LogP8.24
Rot. Bonds8

About 2-[[4-[(4-butoxyphenyl)diazenyl]phenyl]diazenyl]thieno[2,3-d][1,3]thiazole-5-carbonitrile

2-[[4-[(4-butoxyphenyl)diazenyl]phenyl]diazenyl]thieno[2,3-d][1,3]thiazole-5-carbonitrile (PubChem CID 126494633) has the molecular formula C22H18N6OS2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 2-[[4-[(4-butoxyphenyl)diazenyl]phenyl]diazenyl]thieno[2,3-d][1,3]thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[[4-[(4-butoxyphenyl)diazenyl]phenyl]diazenyl]thieno[2,3-d][1,3]thiazole-5-carbonitrile
PubChem CID126494633
Molecular FormulaC22H18N6OS2
Molecular Weight446.56 g/mol
Exact Mass446.10
IUPAC Name2-[[4-[(4-butoxyphenyl)diazenyl]phenyl]diazenyl]thieno[2,3-d][1,3]thiazole-5-carbonitrile
SMILESCCCCOc1ccc(/N=N/c2ccc(/N=N/c3nc4sc(C#N)cc4s3)cc2)cc1
InChIInChI=1S/C22H18N6OS2/c1-2-3-12-29-18-10-8-17(9-11-18)26-25-15-4-6-16(7-5-15)27-28-22-24-21-20(31-22)13-19(14-23)30-21/h4-11,13H,2-3,12H2,1H3/b26-25+,28-27+
InChIKeyFFFJUODQEDJQQP-PAMTUDGESA-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 2-[[4-[(4-butoxyphenyl)diazenyl]phenyl]diazenyl]thieno[2,3-d][1,3]thiazole-5-carbonitrile?
The IUPAC name of 2-[[4-[(4-butoxyphenyl)diazenyl]phenyl]diazenyl]thieno[2,3-d][1,3]thiazole-5-carbonitrile (CID 126494633) is 2-[[4-[(4-butoxyphenyl)diazenyl]phenyl]diazenyl]thieno[2,3-d][1,3]thiazole-5-carbonitrile.
What is the SMILES notation for 2-[[4-[(4-butoxyphenyl)diazenyl]phenyl]diazenyl]thieno[2,3-d][1,3]thiazole-5-carbonitrile?
The canonical SMILES for 2-[[4-[(4-butoxyphenyl)diazenyl]phenyl]diazenyl]thieno[2,3-d][1,3]thiazole-5-carbonitrile is CCCCOc1ccc(/N=N/c2ccc(/N=N/c3nc4sc(C#N)cc4s3)cc2)cc1.
What is the InChIKey of 2-[[4-[(4-butoxyphenyl)diazenyl]phenyl]diazenyl]thieno[2,3-d][1,3]thiazole-5-carbonitrile?
The InChIKey is FFFJUODQEDJQQP-PAMTUDGESA-N. The full InChI is InChI=1S/C22H18N6OS2/c1-2-3-12-29-18-10-8-17(9-11-18)26-25-15-4-6-16(7-5-15)27-28-22-24-21-20(31-22)13-19(14-23)30-21/h4-11,13H,2-3,12H2,1H3/b26-25+,28-27+.
What are the key properties of 2-[[4-[(4-butoxyphenyl)diazenyl]phenyl]diazenyl]thieno[2,3-d][1,3]thiazole-5-carbonitrile?
2-[[4-[(4-butoxyphenyl)diazenyl]phenyl]diazenyl]thieno[2,3-d][1,3]thiazole-5-carbonitrile 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 2-[[4-[(4-butoxyphenyl)diazenyl]phenyl]diazenyl]thieno[2,3-d][1,3]thiazole-5-carbonitrile is sourced from PubChem (CID 126494633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).