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

C25H26N4O4S — CID 3851155

IUPAC2-[[4-(diethylamino)phenyl]methylidene]-6-[(3,4-dimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
SMILESCCN(CC)c1ccc(C=c2sc3nc(=O)c(Cc4ccc(OC)c(OC)c4)nn3c2=O)cc1
InChIInChI=1S/C25H26N4O4S/c1-5-28(6-2)18-10-7-16(8-11-18)15-22-24(31)29-25(34-22)26-23(30)19(27-29)13-17-9-12-20(32-3)21(14-17)33-4/h7-12,14-15H,5-6,13H2,1-4H3
InChIKeyUGJROMDRFHQEPI-UHFFFAOYSA-N
MW478.57 g/mol
LogP2.51
Rot. Bonds8

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

2-[[4-(diethylamino)phenyl]methylidene]-6-[(3,4-dimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (PubChem CID 3851155) has the molecular formula C25H26N4O4S and a molecular weight of 478.57 g/mol. Its IUPAC name is 2-[[4-(diethylamino)phenyl]methylidene]-6-[(3,4-dimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.

Molecular Properties

Compound Name2-[[4-(diethylamino)phenyl]methylidene]-6-[(3,4-dimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
PubChem CID3851155
Molecular FormulaC25H26N4O4S
Molecular Weight478.57 g/mol
Exact Mass478.17
IUPAC Name2-[[4-(diethylamino)phenyl]methylidene]-6-[(3,4-dimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
SMILESCCN(CC)c1ccc(C=c2sc3nc(=O)c(Cc4ccc(OC)c(OC)c4)nn3c2=O)cc1
InChIInChI=1S/C25H26N4O4S/c1-5-28(6-2)18-10-7-16(8-11-18)15-22-24(31)29-25(34-22)26-23(30)19(27-29)13-17-9-12-20(32-3)21(14-17)33-4/h7-12,14-15H,5-6,13H2,1-4H3
InChIKeyUGJROMDRFHQEPI-UHFFFAOYSA-N
XLogP2.51
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

(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
6-[(3,4-dimethoxyphenyl)methyl]-2-[(3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 3828271
6-[(3,4-dimethoxyphenyl)methyl]-2-(thiophen-2-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 3831592
(2Z)-6-[(4-chlorophenyl)methyl]-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 6522452
(2Z)-6-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 2142590
[4-[(Z)-(6-benzyl-3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)methyl]-2-methoxyphenyl] acetate
CID 1184338
6-benzyl-2-[(3-methoxy-4-pentoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 3697742
(2Z)-6-[(4-chlorophenyl)methyl]-2-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 6522455
(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
(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
(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-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(4-methoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 3730175

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(diethylamino)phenyl]methylidene]-6-[(3,4-dimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The IUPAC name of 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) is 2-[[4-(diethylamino)phenyl]methylidene]-6-[(3,4-dimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.
What is the SMILES notation for 2-[[4-(diethylamino)phenyl]methylidene]-6-[(3,4-dimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The canonical SMILES for 2-[[4-(diethylamino)phenyl]methylidene]-6-[(3,4-dimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is CCN(CC)c1ccc(C=c2sc3nc(=O)c(Cc4ccc(OC)c(OC)c4)nn3c2=O)cc1.
What is the InChIKey of 2-[[4-(diethylamino)phenyl]methylidene]-6-[(3,4-dimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The InChIKey is UGJROMDRFHQEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4S/c1-5-28(6-2)18-10-7-16(8-11-18)15-22-24(31)29-25(34-22)26-23(30)19(27-29)13-17-9-12-20(32-3)21(14-17)33-4/h7-12,14-15H,5-6,13H2,1-4H3.
What are the key properties of 2-[[4-(diethylamino)phenyl]methylidene]-6-[(3,4-dimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
2-[[4-(diethylamino)phenyl]methylidene]-6-[(3,4-dimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione has a molecular weight of 478.57 g/mol, XLogP of 2.51, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(diethylamino)phenyl]methylidene]-6-[(3,4-dimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is sourced from PubChem (CID 3851155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).