(E)-[1-(4-fluorophenyl)-5-thiophen-2-ylpyrrol-2-yl]-(6-methyl-1,3-benzothiazol-2-yl)diazene

C22H15FN4S2 — CID 177499727

IUPAC(E)-[1-(4-fluorophenyl)-5-thiophen-2-ylpyrrol-2-yl]-(6-methyl-1,3-benzothiazol-2-yl)diazene
SMILESCc1ccc2nc(/N=N/c3ccc(-c4cccs4)n3-c3ccc(F)cc3)sc2c1
InChIInChI=1S/C22H15FN4S2/c1-14-4-9-17-20(13-14)29-22(24-17)26-25-21-11-10-18(19-3-2-12-28-19)27(21)16-7-5-15(23)6-8-16/h2-13H,1H3/b26-25+
InChIKeyKYTSAZLIEOOHOZ-OCEACIFDSA-N
MW418.52 g/mol
LogP7.68
Rot. Bonds4

About (E)-[1-(4-fluorophenyl)-5-thiophen-2-ylpyrrol-2-yl]-(6-methyl-1,3-benzothiazol-2-yl)diazene

(E)-[1-(4-fluorophenyl)-5-thiophen-2-ylpyrrol-2-yl]-(6-methyl-1,3-benzothiazol-2-yl)diazene (PubChem CID 177499727) has the molecular formula C22H15FN4S2 and a molecular weight of 418.52 g/mol. Its IUPAC name is (E)-[1-(4-fluorophenyl)-5-thiophen-2-ylpyrrol-2-yl]-(6-methyl-1,3-benzothiazol-2-yl)diazene.

Molecular Properties

Compound Name(E)-[1-(4-fluorophenyl)-5-thiophen-2-ylpyrrol-2-yl]-(6-methyl-1,3-benzothiazol-2-yl)diazene
PubChem CID177499727
Molecular FormulaC22H15FN4S2
Molecular Weight418.52 g/mol
Exact Mass418.07
IUPAC Name(E)-[1-(4-fluorophenyl)-5-thiophen-2-ylpyrrol-2-yl]-(6-methyl-1,3-benzothiazol-2-yl)diazene
SMILESCc1ccc2nc(/N=N/c3ccc(-c4cccs4)n3-c3ccc(F)cc3)sc2c1
InChIInChI=1S/C22H15FN4S2/c1-14-4-9-17-20(13-14)29-22(24-17)26-25-21-11-10-18(19-3-2-12-28-19)27(21)16-7-5-15(23)6-8-16/h2-13H,1H3/b26-25+
InChIKeyKYTSAZLIEOOHOZ-OCEACIFDSA-N
XLogP7.68
TPSA42.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.52
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 (E)-[1-(4-fluorophenyl)-5-thiophen-2-ylpyrrol-2-yl]-(6-methyl-1,3-benzothiazol-2-yl)diazene?
The IUPAC name of (E)-[1-(4-fluorophenyl)-5-thiophen-2-ylpyrrol-2-yl]-(6-methyl-1,3-benzothiazol-2-yl)diazene (CID 177499727) is (E)-[1-(4-fluorophenyl)-5-thiophen-2-ylpyrrol-2-yl]-(6-methyl-1,3-benzothiazol-2-yl)diazene.
What is the SMILES notation for (E)-[1-(4-fluorophenyl)-5-thiophen-2-ylpyrrol-2-yl]-(6-methyl-1,3-benzothiazol-2-yl)diazene?
The canonical SMILES for (E)-[1-(4-fluorophenyl)-5-thiophen-2-ylpyrrol-2-yl]-(6-methyl-1,3-benzothiazol-2-yl)diazene is Cc1ccc2nc(/N=N/c3ccc(-c4cccs4)n3-c3ccc(F)cc3)sc2c1.
What is the InChIKey of (E)-[1-(4-fluorophenyl)-5-thiophen-2-ylpyrrol-2-yl]-(6-methyl-1,3-benzothiazol-2-yl)diazene?
The InChIKey is KYTSAZLIEOOHOZ-OCEACIFDSA-N. The full InChI is InChI=1S/C22H15FN4S2/c1-14-4-9-17-20(13-14)29-22(24-17)26-25-21-11-10-18(19-3-2-12-28-19)27(21)16-7-5-15(23)6-8-16/h2-13H,1H3/b26-25+.
What are the key properties of (E)-[1-(4-fluorophenyl)-5-thiophen-2-ylpyrrol-2-yl]-(6-methyl-1,3-benzothiazol-2-yl)diazene?
(E)-[1-(4-fluorophenyl)-5-thiophen-2-ylpyrrol-2-yl]-(6-methyl-1,3-benzothiazol-2-yl)diazene has a molecular weight of 418.52 g/mol, XLogP of 7.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[1-(4-fluorophenyl)-5-thiophen-2-ylpyrrol-2-yl]-(6-methyl-1,3-benzothiazol-2-yl)diazene is sourced from PubChem (CID 177499727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).