2-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione

C22H17N3O4S — CID 3818515

IUPAC2-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
SMILESC=CCOc1ccc(C=c2sc3nc(=O)c(-c4ccccc4)nn3c2=O)cc1OC
InChIInChI=1S/C22H17N3O4S/c1-3-11-29-16-10-9-14(12-17(16)28-2)13-18-21(27)25-22(30-18)23-20(26)19(24-25)15-7-5-4-6-8-15/h3-10,12-13H,1,11H2,2H3
InChIKeyCYDDMIKXYYBRCY-UHFFFAOYSA-N
MW419.46 g/mol
LogP2.30
Rot. Bonds6

About 2-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione

2-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (PubChem CID 3818515) has the molecular formula C22H17N3O4S and a molecular weight of 419.46 g/mol. Its IUPAC name is 2-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.

Molecular Properties

Compound Name2-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
PubChem CID3818515
Molecular FormulaC22H17N3O4S
Molecular Weight419.46 g/mol
Exact Mass419.09
IUPAC Name2-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
SMILESC=CCOc1ccc(C=c2sc3nc(=O)c(-c4ccccc4)nn3c2=O)cc1OC
InChIInChI=1S/C22H17N3O4S/c1-3-11-29-16-10-9-14(12-17(16)28-2)13-18-21(27)25-22(30-18)23-20(26)19(24-25)15-7-5-4-6-8-15/h3-10,12-13H,1,11H2,2H3
InChIKeyCYDDMIKXYYBRCY-UHFFFAOYSA-N
XLogP2.30
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-phenyl-2-[(4-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 4688841
(2Z)-6-phenyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 1183692
2-[(3-ethoxy-4-propoxyphenyl)methylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 3860156
(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
(5E)-2-[(E)-2-(4-chlorophenyl)ethenyl]-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6318394
[2-[5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate
CID 5102835
(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
5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 5178244
(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2143836
(5E)-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 23430999
(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6533215
2-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 4090041

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The IUPAC name of 2-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (CID 3818515) is 2-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.
What is the SMILES notation for 2-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The canonical SMILES for 2-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is C=CCOc1ccc(C=c2sc3nc(=O)c(-c4ccccc4)nn3c2=O)cc1OC.
What is the InChIKey of 2-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The InChIKey is CYDDMIKXYYBRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4S/c1-3-11-29-16-10-9-14(12-17(16)28-2)13-18-21(27)25-22(30-18)23-20(26)19(24-25)15-7-5-4-6-8-15/h3-10,12-13H,1,11H2,2H3.
What are the key properties of 2-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
2-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione has a molecular weight of 419.46 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is sourced from PubChem (CID 3818515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).