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

C15H11N3O4S — CID 750781

IUPAC[3-[(6-methyl-3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)methyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C=c2sc3nc(=O)c(C)nn3c2=O)c1
InChIInChI=1S/C15H11N3O4S/c1-8-13(20)16-15-18(17-8)14(21)12(23-15)7-10-4-3-5-11(6-10)22-9(2)19/h3-7H,1-2H3
InChIKeyOPSXPFKATBLSNO-UHFFFAOYSA-N
MW329.34 g/mol
LogP0.29
Rot. Bonds2

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

[3-[(6-methyl-3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)methyl]phenyl] acetate (PubChem CID 750781) has the molecular formula C15H11N3O4S and a molecular weight of 329.34 g/mol. Its IUPAC name is [3-[(6-methyl-3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)methyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[(6-methyl-3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)methyl]phenyl] acetate
PubChem CID750781
Molecular FormulaC15H11N3O4S
Molecular Weight329.34 g/mol
Exact Mass329.05
IUPAC Name[3-[(6-methyl-3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)methyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C=c2sc3nc(=O)c(C)nn3c2=O)c1
InChIInChI=1S/C15H11N3O4S/c1-8-13(20)16-15-18(17-8)14(21)12(23-15)7-10-4-3-5-11(6-10)22-9(2)19/h3-7H,1-2H3
InChIKeyOPSXPFKATBLSNO-UHFFFAOYSA-N
XLogP0.29
TPSA90.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(6-methyl-3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)methyl]phenyl] acetate?
The IUPAC name of [3-[(6-methyl-3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)methyl]phenyl] acetate (CID 750781) is [3-[(6-methyl-3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)methyl]phenyl] acetate.
What is the SMILES notation for [3-[(6-methyl-3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)methyl]phenyl] acetate?
The canonical SMILES for [3-[(6-methyl-3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)methyl]phenyl] acetate is CC(=O)Oc1cccc(C=c2sc3nc(=O)c(C)nn3c2=O)c1.
What is the InChIKey of [3-[(6-methyl-3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)methyl]phenyl] acetate?
The InChIKey is OPSXPFKATBLSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O4S/c1-8-13(20)16-15-18(17-8)14(21)12(23-15)7-10-4-3-5-11(6-10)22-9(2)19/h3-7H,1-2H3.
What are the key properties of [3-[(6-methyl-3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)methyl]phenyl] acetate?
[3-[(6-methyl-3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)methyl]phenyl] acetate has a molecular weight of 329.34 g/mol, XLogP of 0.29, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(6-methyl-3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)methyl]phenyl] acetate is sourced from PubChem (CID 750781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).