2-[(4-butoxyphenyl)methylidene]-6-[(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione

C23H20FN3O3S — CID 3523494

IUPAC2-[(4-butoxyphenyl)methylidene]-6-[(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
SMILESCCCCOc1ccc(C=c2sc3nc(=O)c(Cc4ccc(F)cc4)nn3c2=O)cc1
InChIInChI=1S/C23H20FN3O3S/c1-2-3-12-30-18-10-6-16(7-11-18)14-20-22(29)27-23(31-20)25-21(28)19(26-27)13-15-4-8-17(24)9-5-15/h4-11,14H,2-3,12-13H2,1H3
InChIKeyUXZHXRGMXBRMLC-UHFFFAOYSA-N
MW437.50 g/mol
LogP2.97
Rot. Bonds7

About 2-[(4-butoxyphenyl)methylidene]-6-[(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione

2-[(4-butoxyphenyl)methylidene]-6-[(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (PubChem CID 3523494) has the molecular formula C23H20FN3O3S and a molecular weight of 437.50 g/mol. Its IUPAC name is 2-[(4-butoxyphenyl)methylidene]-6-[(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.

Molecular Properties

Compound Name2-[(4-butoxyphenyl)methylidene]-6-[(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
PubChem CID3523494
Molecular FormulaC23H20FN3O3S
Molecular Weight437.50 g/mol
Exact Mass437.12
IUPAC Name2-[(4-butoxyphenyl)methylidene]-6-[(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
SMILESCCCCOc1ccc(C=c2sc3nc(=O)c(Cc4ccc(F)cc4)nn3c2=O)cc1
InChIInChI=1S/C23H20FN3O3S/c1-2-3-12-30-18-10-6-16(7-11-18)14-20-22(29)27-23(31-20)25-21(28)19(26-27)13-15-4-8-17(24)9-5-15/h4-11,14H,2-3,12-13H2,1H3
InChIKeyUXZHXRGMXBRMLC-UHFFFAOYSA-N
XLogP2.97
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_H(5)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[(4-fluorophenyl)methyl]-2-[(4-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 3814958
(2Z)-2-[(4-butoxyphenyl)methylidene]-6-[(4-propoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 6525024
2-[(3,4-dichlorophenyl)methylidene]-6-[(4-propoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 4983811
(2E)-2-[[4-(diethylamino)phenyl]methylidene]-6-[(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 2018658
(2Z)-2-[(4-tert-butylphenyl)methylidene]-6-[(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 2002510
(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
2-(4-fluorophenyl)-5-[(4-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3538407
(2Z)-6-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 2142590
6-[(4-methylphenyl)methyl]-2-[(4-phenylmethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 3820581
2-[(2-ethoxyphenyl)methylidene]-6-[(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 4987603
(2E)-2-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-6-[(4-propoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 2042017
6-[(4-methoxyphenyl)methyl]-2-[(2-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 3744865

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butoxyphenyl)methylidene]-6-[(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The IUPAC name of 2-[(4-butoxyphenyl)methylidene]-6-[(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (CID 3523494) is 2-[(4-butoxyphenyl)methylidene]-6-[(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.
What is the SMILES notation for 2-[(4-butoxyphenyl)methylidene]-6-[(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The canonical SMILES for 2-[(4-butoxyphenyl)methylidene]-6-[(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is CCCCOc1ccc(C=c2sc3nc(=O)c(Cc4ccc(F)cc4)nn3c2=O)cc1.
What is the InChIKey of 2-[(4-butoxyphenyl)methylidene]-6-[(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The InChIKey is UXZHXRGMXBRMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O3S/c1-2-3-12-30-18-10-6-16(7-11-18)14-20-22(29)27-23(31-20)25-21(28)19(26-27)13-15-4-8-17(24)9-5-15/h4-11,14H,2-3,12-13H2,1H3.
What are the key properties of 2-[(4-butoxyphenyl)methylidene]-6-[(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
2-[(4-butoxyphenyl)methylidene]-6-[(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione has a molecular weight of 437.50 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butoxyphenyl)methylidene]-6-[(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is sourced from PubChem (CID 3523494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).