(5-butylthieno[2,3-d][1,3]thiazol-2-yl)-[4-[(4-hexoxyphenyl)diazenyl]phenyl]diazene

C27H31N5OS2 — CID 126492000

IUPAC(5-butylthieno[2,3-d][1,3]thiazol-2-yl)-[4-[(4-hexoxyphenyl)diazenyl]phenyl]diazene
SMILESCCCCCCOc1ccc(/N=N/c2ccc(/N=N/c3nc4sc(CCCC)cc4s3)cc2)cc1
InChIInChI=1S/C27H31N5OS2/c1-3-5-7-8-18-33-23-16-14-22(15-17-23)30-29-20-10-12-21(13-11-20)31-32-27-28-26-25(35-27)19-24(34-26)9-6-4-2/h10-17,19H,3-9,18H2,1-2H3/b30-29+,32-31+
InChIKeyUJQCKTLJLKTDJD-PNBBGTCESA-N
MW505.71 g/mol
LogP10.49
Rot. Bonds13

About (5-butylthieno[2,3-d][1,3]thiazol-2-yl)-[4-[(4-hexoxyphenyl)diazenyl]phenyl]diazene

(5-butylthieno[2,3-d][1,3]thiazol-2-yl)-[4-[(4-hexoxyphenyl)diazenyl]phenyl]diazene (PubChem CID 126492000) has the molecular formula C27H31N5OS2 and a molecular weight of 505.71 g/mol. Its IUPAC name is (5-butylthieno[2,3-d][1,3]thiazol-2-yl)-[4-[(4-hexoxyphenyl)diazenyl]phenyl]diazene.

Molecular Properties

Compound Name(5-butylthieno[2,3-d][1,3]thiazol-2-yl)-[4-[(4-hexoxyphenyl)diazenyl]phenyl]diazene
PubChem CID126492000
Molecular FormulaC27H31N5OS2
Molecular Weight505.71 g/mol
Exact Mass505.20
IUPAC Name(5-butylthieno[2,3-d][1,3]thiazol-2-yl)-[4-[(4-hexoxyphenyl)diazenyl]phenyl]diazene
SMILESCCCCCCOc1ccc(/N=N/c2ccc(/N=N/c3nc4sc(CCCC)cc4s3)cc2)cc1
InChIInChI=1S/C27H31N5OS2/c1-3-5-7-8-18-33-23-16-14-22(15-17-23)30-29-20-10-12-21(13-11-20)31-32-27-28-26-25(35-27)19-24(34-26)9-6-4-2/h10-17,19H,3-9,18H2,1-2H3/b30-29+,32-31+
InChIKeyUJQCKTLJLKTDJD-PNBBGTCESA-N
XLogP10.49
TPSA71.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.71
LogP ≤ 510.49
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 (5-butylthieno[2,3-d][1,3]thiazol-2-yl)-[4-[(4-hexoxyphenyl)diazenyl]phenyl]diazene?
The IUPAC name of (5-butylthieno[2,3-d][1,3]thiazol-2-yl)-[4-[(4-hexoxyphenyl)diazenyl]phenyl]diazene (CID 126492000) is (5-butylthieno[2,3-d][1,3]thiazol-2-yl)-[4-[(4-hexoxyphenyl)diazenyl]phenyl]diazene.
What is the SMILES notation for (5-butylthieno[2,3-d][1,3]thiazol-2-yl)-[4-[(4-hexoxyphenyl)diazenyl]phenyl]diazene?
The canonical SMILES for (5-butylthieno[2,3-d][1,3]thiazol-2-yl)-[4-[(4-hexoxyphenyl)diazenyl]phenyl]diazene is CCCCCCOc1ccc(/N=N/c2ccc(/N=N/c3nc4sc(CCCC)cc4s3)cc2)cc1.
What is the InChIKey of (5-butylthieno[2,3-d][1,3]thiazol-2-yl)-[4-[(4-hexoxyphenyl)diazenyl]phenyl]diazene?
The InChIKey is UJQCKTLJLKTDJD-PNBBGTCESA-N. The full InChI is InChI=1S/C27H31N5OS2/c1-3-5-7-8-18-33-23-16-14-22(15-17-23)30-29-20-10-12-21(13-11-20)31-32-27-28-26-25(35-27)19-24(34-26)9-6-4-2/h10-17,19H,3-9,18H2,1-2H3/b30-29+,32-31+.
What are the key properties of (5-butylthieno[2,3-d][1,3]thiazol-2-yl)-[4-[(4-hexoxyphenyl)diazenyl]phenyl]diazene?
(5-butylthieno[2,3-d][1,3]thiazol-2-yl)-[4-[(4-hexoxyphenyl)diazenyl]phenyl]diazene has a molecular weight of 505.71 g/mol, XLogP of 10.49, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-butylthieno[2,3-d][1,3]thiazol-2-yl)-[4-[(4-hexoxyphenyl)diazenyl]phenyl]diazene is sourced from PubChem (CID 126492000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).