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

C23H21FN4O2S — CID 2018658

IUPAC(2E)-2-[[4-(diethylamino)phenyl]methylidene]-6-[(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
SMILESCCN(CC)c1ccc(/C=c2/sc3nc(=O)c(Cc4ccc(F)cc4)nn3c2=O)cc1
InChIInChI=1S/C23H21FN4O2S/c1-3-27(4-2)18-11-7-16(8-12-18)14-20-22(30)28-23(31-20)25-21(29)19(26-28)13-15-5-9-17(24)10-6-15/h5-12,14H,3-4,13H2,1-2H3/b20-14+
InChIKeySWOYTVJKOFNSJQ-XSFVSMFZSA-N
MW436.51 g/mol
LogP2.63
Rot. Bonds6

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

(2E)-2-[[4-(diethylamino)phenyl]methylidene]-6-[(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (PubChem CID 2018658) has the molecular formula C23H21FN4O2S and a molecular weight of 436.51 g/mol. Its IUPAC name is (2E)-2-[[4-(diethylamino)phenyl]methylidene]-6-[(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.

Molecular Properties

Compound Name(2E)-2-[[4-(diethylamino)phenyl]methylidene]-6-[(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
PubChem CID2018658
Molecular FormulaC23H21FN4O2S
Molecular Weight436.51 g/mol
Exact Mass436.14
IUPAC Name(2E)-2-[[4-(diethylamino)phenyl]methylidene]-6-[(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
SMILESCCN(CC)c1ccc(/C=c2/sc3nc(=O)c(Cc4ccc(F)cc4)nn3c2=O)cc1
InChIInChI=1S/C23H21FN4O2S/c1-3-27(4-2)18-11-7-16(8-12-18)14-20-22(30)28-23(31-20)25-21(29)19(26-28)13-15-5-9-17(24)10-6-15/h5-12,14H,3-4,13H2,1-2H3/b20-14+
InChIKeySWOYTVJKOFNSJQ-XSFVSMFZSA-N
XLogP2.63
TPSA67.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_H(5)', 'substructure': 'N/A'}

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Related Compounds

(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
6-[(4-fluorophenyl)methyl]-2-[(4-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 3814958
2-[[4-(diethylamino)phenyl]methylidene]-6-[(3,4-dimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 3851155
2-[(4-butoxyphenyl)methylidene]-6-[(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 3523494
(2Z)-6-[(4-chlorophenyl)methyl]-2-[[4-(dimethylamino)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 2143489
2-[(2-ethoxyphenyl)methylidene]-6-[(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 4987603
(2Z)-2-[(4-butoxyphenyl)methylidene]-6-[(4-propoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 6525024
(2Z)-6-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 2142590
(2Z)-2-benzylidene-6-[(4-chlorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 6017214
6-benzyl-2-[(4-chlorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 1388706
(2Z)-6-benzyl-2-[(4-propan-2-ylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 1416188
(2E)-6-[(4-fluorophenyl)methyl]-2-[(E)-3-phenylprop-2-enylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 2000710

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[4-(diethylamino)phenyl]methylidene]-6-[(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The IUPAC name of (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) is (2E)-2-[[4-(diethylamino)phenyl]methylidene]-6-[(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.
What is the SMILES notation for (2E)-2-[[4-(diethylamino)phenyl]methylidene]-6-[(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The canonical SMILES for (2E)-2-[[4-(diethylamino)phenyl]methylidene]-6-[(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is CCN(CC)c1ccc(/C=c2/sc3nc(=O)c(Cc4ccc(F)cc4)nn3c2=O)cc1.
What is the InChIKey of (2E)-2-[[4-(diethylamino)phenyl]methylidene]-6-[(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The InChIKey is SWOYTVJKOFNSJQ-XSFVSMFZSA-N. The full InChI is InChI=1S/C23H21FN4O2S/c1-3-27(4-2)18-11-7-16(8-12-18)14-20-22(30)28-23(31-20)25-21(29)19(26-28)13-15-5-9-17(24)10-6-15/h5-12,14H,3-4,13H2,1-2H3/b20-14+.
What are the key properties of (2E)-2-[[4-(diethylamino)phenyl]methylidene]-6-[(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
(2E)-2-[[4-(diethylamino)phenyl]methylidene]-6-[(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione has a molecular weight of 436.51 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[4-(diethylamino)phenyl]methylidene]-6-[(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is sourced from PubChem (CID 2018658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).