[4-[(Z)-(6-benzyl-3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)methyl]-2-methoxyphenyl] acetate

C22H17N3O5S — CID 1184338

IUPAC[4-[(Z)-(6-benzyl-3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)methyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(/C=c2\sc3nc(=O)c(Cc4ccccc4)nn3c2=O)ccc1OC(C)=O
InChIInChI=1S/C22H17N3O5S/c1-13(26)30-17-9-8-15(11-18(17)29-2)12-19-21(28)25-22(31-19)23-20(27)16(24-25)10-14-6-4-3-5-7-14/h3-9,11-12H,10H2,1-2H3/b19-12-
InChIKeyJHIFOZNYHDCCFQ-UNOMPAQXSA-N
MW435.46 g/mol
LogP1.58
Rot. Bonds5

About [4-[(Z)-(6-benzyl-3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)methyl]-2-methoxyphenyl] acetate

[4-[(Z)-(6-benzyl-3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)methyl]-2-methoxyphenyl] acetate (PubChem CID 1184338) has the molecular formula C22H17N3O5S and a molecular weight of 435.46 g/mol. Its IUPAC name is [4-[(Z)-(6-benzyl-3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)methyl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[(Z)-(6-benzyl-3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)methyl]-2-methoxyphenyl] acetate
PubChem CID1184338
Molecular FormulaC22H17N3O5S
Molecular Weight435.46 g/mol
Exact Mass435.09
IUPAC Name[4-[(Z)-(6-benzyl-3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)methyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(/C=c2\sc3nc(=O)c(Cc4ccccc4)nn3c2=O)ccc1OC(C)=O
InChIInChI=1S/C22H17N3O5S/c1-13(26)30-17-9-8-15(11-18(17)29-2)12-19-21(28)25-22(31-19)23-20(27)16(24-25)10-14-6-4-3-5-7-14/h3-9,11-12H,10H2,1-2H3/b19-12-
InChIKeyJHIFOZNYHDCCFQ-UNOMPAQXSA-N
XLogP1.58
TPSA99.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [4-[(Z)-(6-benzyl-3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)methyl]-2-methoxyphenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-benzyl-2-[(3-methoxy-4-pentoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 3697742
6-benzyl-2-[(3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 3805401
(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
6-benzyl-2-[(2-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 3838511
(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
(2Z)-6-benzyl-2-[(5-bromo-2-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 6511581
6-[(3,4-dimethoxyphenyl)methyl]-2-[(3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 3828271
(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
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
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
[2-[(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate
CID 1303106

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-(6-benzyl-3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)methyl]-2-methoxyphenyl] acetate?
The IUPAC name of [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) is [4-[(Z)-(6-benzyl-3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)methyl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-[(Z)-(6-benzyl-3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)methyl]-2-methoxyphenyl] acetate?
The canonical SMILES for [4-[(Z)-(6-benzyl-3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)methyl]-2-methoxyphenyl] acetate is COc1cc(/C=c2\sc3nc(=O)c(Cc4ccccc4)nn3c2=O)ccc1OC(C)=O.
What is the InChIKey of [4-[(Z)-(6-benzyl-3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)methyl]-2-methoxyphenyl] acetate?
The InChIKey is JHIFOZNYHDCCFQ-UNOMPAQXSA-N. The full InChI is InChI=1S/C22H17N3O5S/c1-13(26)30-17-9-8-15(11-18(17)29-2)12-19-21(28)25-22(31-19)23-20(27)16(24-25)10-14-6-4-3-5-7-14/h3-9,11-12H,10H2,1-2H3/b19-12-.
What are the key properties of [4-[(Z)-(6-benzyl-3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)methyl]-2-methoxyphenyl] acetate?
[4-[(Z)-(6-benzyl-3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)methyl]-2-methoxyphenyl] acetate has a molecular weight of 435.46 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-(6-benzyl-3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)methyl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 1184338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).