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

C22H18F3N5OS2 — CID 126494638

IUPAC(4-butoxyphenyl)-[4-[[5-(trifluoromethyl)thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]phenyl]diazene
SMILESCCCCOc1ccc(/N=N/c2ccc(/N=N/c3nc4sc(C(F)(F)F)cc4s3)cc2)cc1
InChIInChI=1S/C22H18F3N5OS2/c1-2-3-12-31-17-10-8-16(9-11-17)28-27-14-4-6-15(7-5-14)29-30-21-26-20-18(32-21)13-19(33-20)22(23,24)25/h4-11,13H,2-3,12H2,1H3/b28-27+,30-29+
InChIKeyDLIGEJSUQCEQDR-XOXGWFOHSA-N
MW489.55 g/mol
LogP9.39
Rot. Bonds8

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

(4-butoxyphenyl)-[4-[[5-(trifluoromethyl)thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]phenyl]diazene (PubChem CID 126494638) has the molecular formula C22H18F3N5OS2 and a molecular weight of 489.55 g/mol. Its IUPAC name is (4-butoxyphenyl)-[4-[[5-(trifluoromethyl)thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]phenyl]diazene.

Molecular Properties

Compound Name(4-butoxyphenyl)-[4-[[5-(trifluoromethyl)thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]phenyl]diazene
PubChem CID126494638
Molecular FormulaC22H18F3N5OS2
Molecular Weight489.55 g/mol
Exact Mass489.09
IUPAC Name(4-butoxyphenyl)-[4-[[5-(trifluoromethyl)thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]phenyl]diazene
SMILESCCCCOc1ccc(/N=N/c2ccc(/N=N/c3nc4sc(C(F)(F)F)cc4s3)cc2)cc1
InChIInChI=1S/C22H18F3N5OS2/c1-2-3-12-31-17-10-8-16(9-11-17)28-27-14-4-6-15(7-5-14)29-30-21-26-20-18(32-21)13-19(33-20)22(23,24)25/h4-11,13H,2-3,12H2,1H3/b28-27+,30-29+
InChIKeyDLIGEJSUQCEQDR-XOXGWFOHSA-N
XLogP9.39
TPSA71.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.55
LogP ≤ 59.39
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)-[4-[[5-(trifluoromethyl)thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]phenyl]diazene?
The IUPAC name of (4-butoxyphenyl)-[4-[[5-(trifluoromethyl)thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]phenyl]diazene (CID 126494638) is (4-butoxyphenyl)-[4-[[5-(trifluoromethyl)thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]phenyl]diazene.
What is the SMILES notation for (4-butoxyphenyl)-[4-[[5-(trifluoromethyl)thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]phenyl]diazene?
The canonical SMILES for (4-butoxyphenyl)-[4-[[5-(trifluoromethyl)thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]phenyl]diazene is CCCCOc1ccc(/N=N/c2ccc(/N=N/c3nc4sc(C(F)(F)F)cc4s3)cc2)cc1.
What is the InChIKey of (4-butoxyphenyl)-[4-[[5-(trifluoromethyl)thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]phenyl]diazene?
The InChIKey is DLIGEJSUQCEQDR-XOXGWFOHSA-N. The full InChI is InChI=1S/C22H18F3N5OS2/c1-2-3-12-31-17-10-8-16(9-11-17)28-27-14-4-6-15(7-5-14)29-30-21-26-20-18(32-21)13-19(33-20)22(23,24)25/h4-11,13H,2-3,12H2,1H3/b28-27+,30-29+.
What are the key properties of (4-butoxyphenyl)-[4-[[5-(trifluoromethyl)thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]phenyl]diazene?
(4-butoxyphenyl)-[4-[[5-(trifluoromethyl)thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]phenyl]diazene has a molecular weight of 489.55 g/mol, XLogP of 9.39, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxyphenyl)-[4-[[5-(trifluoromethyl)thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]phenyl]diazene is sourced from PubChem (CID 126494638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).