3-(1,3-benzodioxol-5-yl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one

C12H11N3O3S — CID 1255551

IUPAC3-(1,3-benzodioxol-5-yl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
SMILESO=C1CSC2=NCN(c3ccc4c(c3)OCO4)CN12
InChIInChI=1S/C12H11N3O3S/c16-11-4-19-12-13-5-14(6-15(11)12)8-1-2-9-10(3-8)18-7-17-9/h1-3H,4-7H2
InChIKeyWSJOSFFMNCXECR-UHFFFAOYSA-N
MW277.31 g/mol
LogP1.08
Rot. Bonds1

About 3-(1,3-benzodioxol-5-yl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one

3-(1,3-benzodioxol-5-yl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one (PubChem CID 1255551) has the molecular formula C12H11N3O3S and a molecular weight of 277.31 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
PubChem CID1255551
Molecular FormulaC12H11N3O3S
Molecular Weight277.31 g/mol
Exact Mass277.05
IUPAC Name3-(1,3-benzodioxol-5-yl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
SMILESO=C1CSC2=NCN(c3ccc4c(c3)OCO4)CN12
InChIInChI=1S/C12H11N3O3S/c16-11-4-19-12-13-5-14(6-15(11)12)8-1-2-9-10(3-8)18-7-17-9/h1-3H,4-7H2
InChIKeyWSJOSFFMNCXECR-UHFFFAOYSA-N
XLogP1.08
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one (CID 1255551) is 3-(1,3-benzodioxol-5-yl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one is O=C1CSC2=NCN(c3ccc4c(c3)OCO4)CN12.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
The InChIKey is WSJOSFFMNCXECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3S/c16-11-4-19-12-13-5-14(6-15(11)12)8-1-2-9-10(3-8)18-7-17-9/h1-3H,4-7H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
3-(1,3-benzodioxol-5-yl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one has a molecular weight of 277.31 g/mol, XLogP of 1.08, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 1255551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).