(5E)-5-[(4-butoxyphenyl)methylidene]-2-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C23H20FN3O2S — CID 18816591

IUPAC(5E)-5-[(4-butoxyphenyl)methylidene]-2-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCCCCOc1ccc(/C=c2/sc3nc(/C=C/c4ccc(F)cc4)nn3c2=O)cc1
InChIInChI=1S/C23H20FN3O2S/c1-2-3-14-29-19-11-6-17(7-12-19)15-20-22(28)27-23(30-20)25-21(26-27)13-8-16-4-9-18(24)10-5-16/h4-13,15H,2-3,14H2,1H3/b13-8+,20-15+
InChIKeyPDLSLLPXNMNDEE-QOSRDPBLSA-N
MW421.50 g/mol
LogP4.19
Rot. Bonds7

About (5E)-5-[(4-butoxyphenyl)methylidene]-2-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

(5E)-5-[(4-butoxyphenyl)methylidene]-2-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 18816591) has the molecular formula C23H20FN3O2S and a molecular weight of 421.50 g/mol. Its IUPAC name is (5E)-5-[(4-butoxyphenyl)methylidene]-2-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name(5E)-5-[(4-butoxyphenyl)methylidene]-2-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID18816591
Molecular FormulaC23H20FN3O2S
Molecular Weight421.50 g/mol
Exact Mass421.13
IUPAC Name(5E)-5-[(4-butoxyphenyl)methylidene]-2-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCCCCOc1ccc(/C=c2/sc3nc(/C=C/c4ccc(F)cc4)nn3c2=O)cc1
InChIInChI=1S/C23H20FN3O2S/c1-2-3-14-29-19-11-6-17(7-12-19)15-20-22(28)27-23(30-20)25-21(26-27)13-8-16-4-9-18(24)10-5-16/h4-13,15H,2-3,14H2,1H3/b13-8+,20-15+
InChIKeyPDLSLLPXNMNDEE-QOSRDPBLSA-N
XLogP4.19
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(4-ethoxyphenyl)methylidene]-2-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 34314040
(5E)-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(4-fluorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18816598
2-[(4-butoxyphenyl)methylidene]-6-[(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 3523494
2-(4-fluorophenyl)-5-[(4-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3538407
(5E)-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(4-propan-2-ylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18816586
(5Z)-5-[(2-butoxyphenyl)methylidene]-2-[(E)-2-(4-chlorophenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 23430890
6-[(4-fluorophenyl)methyl]-2-[(4-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 3814958
(5E)-5-[(4-butoxyphenyl)methylidene]-2-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6379113
5-[(4-butoxyphenyl)methylidene]-2-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4099555
(5E)-5-[(4-butoxyphenyl)methylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 23431111
ethyl 4-[5-[(Z)-[2-[(E)-2-(4-butoxyphenyl)ethenyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]furan-2-yl]benzoate
CID 18821576
(5Z)-5-[(4-fluorophenyl)methylidene]-2-propyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 19256244

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-butoxyphenyl)methylidene]-2-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of (5E)-5-[(4-butoxyphenyl)methylidene]-2-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 18816591) is (5E)-5-[(4-butoxyphenyl)methylidene]-2-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for (5E)-5-[(4-butoxyphenyl)methylidene]-2-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for (5E)-5-[(4-butoxyphenyl)methylidene]-2-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CCCCOc1ccc(/C=c2/sc3nc(/C=C/c4ccc(F)cc4)nn3c2=O)cc1.
What is the InChIKey of (5E)-5-[(4-butoxyphenyl)methylidene]-2-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is PDLSLLPXNMNDEE-QOSRDPBLSA-N. The full InChI is InChI=1S/C23H20FN3O2S/c1-2-3-14-29-19-11-6-17(7-12-19)15-20-22(28)27-23(30-20)25-21(26-27)13-8-16-4-9-18(24)10-5-16/h4-13,15H,2-3,14H2,1H3/b13-8+,20-15+.
What are the key properties of (5E)-5-[(4-butoxyphenyl)methylidene]-2-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
(5E)-5-[(4-butoxyphenyl)methylidene]-2-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 421.50 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-butoxyphenyl)methylidene]-2-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 18816591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).