(5E)-5-[(2-pentoxyphenyl)methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C22H21N3O2S — CID 6091734

IUPAC(5E)-5-[(2-pentoxyphenyl)methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCCCCCOc1ccccc1/C=c1/sc2nc(-c3ccccc3)nn2c1=O
InChIInChI=1S/C22H21N3O2S/c1-2-3-9-14-27-18-13-8-7-12-17(18)15-19-21(26)25-22(28-19)23-20(24-25)16-10-5-4-6-11-16/h4-8,10-13,15H,2-3,9,14H2,1H3/b19-15+
InChIKeyNKSSGVPGYLADCB-XDJHFCHBSA-N
MW391.50 g/mol
LogP3.93
Rot. Bonds7

About (5E)-5-[(2-pentoxyphenyl)methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

(5E)-5-[(2-pentoxyphenyl)methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 6091734) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is (5E)-5-[(2-pentoxyphenyl)methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name(5E)-5-[(2-pentoxyphenyl)methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID6091734
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name(5E)-5-[(2-pentoxyphenyl)methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCCCCCOc1ccccc1/C=c1/sc2nc(-c3ccccc3)nn2c1=O
InChIInChI=1S/C22H21N3O2S/c1-2-3-9-14-27-18-13-8-7-12-17(18)15-19-21(26)25-22(28-19)23-20(24-25)16-10-5-4-6-11-16/h4-8,10-13,15H,2-3,9,14H2,1H3/b19-15+
InChIKeyNKSSGVPGYLADCB-XDJHFCHBSA-N
XLogP3.93
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 53.93
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

5-[(2-butoxyphenyl)methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4277477
5-[(2-hexoxyphenyl)methylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3335646
(5Z)-2-(4-pentoxyphenyl)-5-[(2-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6056357
2-[(2-hexoxyphenyl)methylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 3363202
(5Z)-2-(4-propoxyphenyl)-5-[(2-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6074997
[2-[[2-(4-hexoxyphenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate
CID 5269304
(5E)-2-phenyl-5-[(2-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2060723
5-[(2-butoxyphenyl)methylidene]-2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3819318
5-[(2-ethoxyphenyl)methylidene]-2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3656487
5-[(2-bromophenyl)methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 5269125
5-[(2-fluorophenyl)methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3666006
2-(2,4-dichlorophenyl)-5-[(2-pentoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3801706

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2-pentoxyphenyl)methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of (5E)-5-[(2-pentoxyphenyl)methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 6091734) is (5E)-5-[(2-pentoxyphenyl)methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for (5E)-5-[(2-pentoxyphenyl)methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for (5E)-5-[(2-pentoxyphenyl)methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CCCCCOc1ccccc1/C=c1/sc2nc(-c3ccccc3)nn2c1=O.
What is the InChIKey of (5E)-5-[(2-pentoxyphenyl)methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is NKSSGVPGYLADCB-XDJHFCHBSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-2-3-9-14-27-18-13-8-7-12-17(18)15-19-21(26)25-22(28-19)23-20(24-25)16-10-5-4-6-11-16/h4-8,10-13,15H,2-3,9,14H2,1H3/b19-15+.
What are the key properties of (5E)-5-[(2-pentoxyphenyl)methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
(5E)-5-[(2-pentoxyphenyl)methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 391.50 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2-pentoxyphenyl)methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 6091734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).