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

C22H17F3N6S2 — CID 126494585

IUPAC(4-pyrrolidin-1-ylphenyl)-[5-[[4-(trifluoromethyl)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazene
SMILESFC(F)(F)c1ccc(/N=N/c2cc3sc(/N=N/c4ccc(N5CCCC5)cc4)nc3s2)cc1
InChIInChI=1S/C22H17F3N6S2/c23-22(24,25)14-3-5-15(6-4-14)27-29-19-13-18-20(33-19)26-21(32-18)30-28-16-7-9-17(10-8-16)31-11-1-2-12-31/h3-10,13H,1-2,11-12H2/b29-27+,30-28+
InChIKeyMPSAVZOXWSLZET-QAVVBOBSSA-N
MW486.55 g/mol
LogP8.81
Rot. Bonds5

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

(4-pyrrolidin-1-ylphenyl)-[5-[[4-(trifluoromethyl)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazene (PubChem CID 126494585) has the molecular formula C22H17F3N6S2 and a molecular weight of 486.55 g/mol. Its IUPAC name is (4-pyrrolidin-1-ylphenyl)-[5-[[4-(trifluoromethyl)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazene.

Molecular Properties

Compound Name(4-pyrrolidin-1-ylphenyl)-[5-[[4-(trifluoromethyl)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazene
PubChem CID126494585
Molecular FormulaC22H17F3N6S2
Molecular Weight486.55 g/mol
Exact Mass486.09
IUPAC Name(4-pyrrolidin-1-ylphenyl)-[5-[[4-(trifluoromethyl)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazene
SMILESFC(F)(F)c1ccc(/N=N/c2cc3sc(/N=N/c4ccc(N5CCCC5)cc4)nc3s2)cc1
InChIInChI=1S/C22H17F3N6S2/c23-22(24,25)14-3-5-15(6-4-14)27-29-19-13-18-20(33-19)26-21(32-18)30-28-16-7-9-17(10-8-16)31-11-1-2-12-31/h3-10,13H,1-2,11-12H2/b29-27+,30-28+
InChIKeyMPSAVZOXWSLZET-QAVVBOBSSA-N
XLogP8.81
TPSA65.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.55
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-pyrrolidin-1-ylphenyl)-[5-[[4-(trifluoromethyl)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazene?
The IUPAC name of (4-pyrrolidin-1-ylphenyl)-[5-[[4-(trifluoromethyl)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazene (CID 126494585) is (4-pyrrolidin-1-ylphenyl)-[5-[[4-(trifluoromethyl)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazene.
What is the SMILES notation for (4-pyrrolidin-1-ylphenyl)-[5-[[4-(trifluoromethyl)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazene?
The canonical SMILES for (4-pyrrolidin-1-ylphenyl)-[5-[[4-(trifluoromethyl)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazene is FC(F)(F)c1ccc(/N=N/c2cc3sc(/N=N/c4ccc(N5CCCC5)cc4)nc3s2)cc1.
What is the InChIKey of (4-pyrrolidin-1-ylphenyl)-[5-[[4-(trifluoromethyl)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazene?
The InChIKey is MPSAVZOXWSLZET-QAVVBOBSSA-N. The full InChI is InChI=1S/C22H17F3N6S2/c23-22(24,25)14-3-5-15(6-4-14)27-29-19-13-18-20(33-19)26-21(32-18)30-28-16-7-9-17(10-8-16)31-11-1-2-12-31/h3-10,13H,1-2,11-12H2/b29-27+,30-28+.
What are the key properties of (4-pyrrolidin-1-ylphenyl)-[5-[[4-(trifluoromethyl)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazene?
(4-pyrrolidin-1-ylphenyl)-[5-[[4-(trifluoromethyl)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazene has a molecular weight of 486.55 g/mol, XLogP of 8.81, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pyrrolidin-1-ylphenyl)-[5-[[4-(trifluoromethyl)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazene is sourced from PubChem (CID 126494585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).