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

C22H21N5OS2 — CID 126491989

IUPAC(4-butoxyphenyl)-[5-[(4-methylphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazene
SMILESCCCCOc1ccc(/N=N/c2nc3sc(/N=N/c4ccc(C)cc4)cc3s2)cc1
InChIInChI=1S/C22H21N5OS2/c1-3-4-13-28-18-11-9-17(10-12-18)25-27-22-23-21-19(29-22)14-20(30-21)26-24-16-7-5-15(2)6-8-16/h5-12,14H,3-4,13H2,1-2H3/b26-24+,27-25+
InChIKeyIHKJZQGFHAJJKQ-OWUYFMIJSA-N
MW435.58 g/mol
LogP8.68
Rot. Bonds8

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

(4-butoxyphenyl)-[5-[(4-methylphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazene (PubChem CID 126491989) has the molecular formula C22H21N5OS2 and a molecular weight of 435.58 g/mol. Its IUPAC name is (4-butoxyphenyl)-[5-[(4-methylphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazene.

Molecular Properties

Compound Name(4-butoxyphenyl)-[5-[(4-methylphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazene
PubChem CID126491989
Molecular FormulaC22H21N5OS2
Molecular Weight435.58 g/mol
Exact Mass435.12
IUPAC Name(4-butoxyphenyl)-[5-[(4-methylphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazene
SMILESCCCCOc1ccc(/N=N/c2nc3sc(/N=N/c4ccc(C)cc4)cc3s2)cc1
InChIInChI=1S/C22H21N5OS2/c1-3-4-13-28-18-11-9-17(10-12-18)25-27-22-23-21-19(29-22)14-20(30-21)26-24-16-7-5-15(2)6-8-16/h5-12,14H,3-4,13H2,1-2H3/b26-24+,27-25+
InChIKeyIHKJZQGFHAJJKQ-OWUYFMIJSA-N
XLogP8.68
TPSA71.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.58
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-butoxyphenyl)-[5-[(4-methylphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazene?
The IUPAC name of (4-butoxyphenyl)-[5-[(4-methylphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazene (CID 126491989) is (4-butoxyphenyl)-[5-[(4-methylphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazene.
What is the SMILES notation for (4-butoxyphenyl)-[5-[(4-methylphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazene?
The canonical SMILES for (4-butoxyphenyl)-[5-[(4-methylphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazene is CCCCOc1ccc(/N=N/c2nc3sc(/N=N/c4ccc(C)cc4)cc3s2)cc1.
What is the InChIKey of (4-butoxyphenyl)-[5-[(4-methylphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazene?
The InChIKey is IHKJZQGFHAJJKQ-OWUYFMIJSA-N. The full InChI is InChI=1S/C22H21N5OS2/c1-3-4-13-28-18-11-9-17(10-12-18)25-27-22-23-21-19(29-22)14-20(30-21)26-24-16-7-5-15(2)6-8-16/h5-12,14H,3-4,13H2,1-2H3/b26-24+,27-25+.
What are the key properties of (4-butoxyphenyl)-[5-[(4-methylphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazene?
(4-butoxyphenyl)-[5-[(4-methylphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazene has a molecular weight of 435.58 g/mol, XLogP of 8.68, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxyphenyl)-[5-[(4-methylphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazene is sourced from PubChem (CID 126491989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).