3-tert-butyl-7-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

C18H18N4O4S2 — CID 979004

IUPAC3-tert-butyl-7-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCC(C)(C)c1nnc2sc(SCC(=O)c3ccc4c(c3)OCCO4)nn2c1=O
InChIInChI=1S/C18H18N4O4S2/c1-18(2,3)14-15(24)22-16(20-19-14)28-17(21-22)27-9-11(23)10-4-5-12-13(8-10)26-7-6-25-12/h4-5,8H,6-7,9H2,1-3H3
InChIKeyGBODLDMNXWLBRB-UHFFFAOYSA-N
MW418.50 g/mol
LogP2.59
Rot. Bonds4

About 3-tert-butyl-7-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

3-tert-butyl-7-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 979004) has the molecular formula C18H18N4O4S2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 3-tert-butyl-7-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-tert-butyl-7-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID979004
Molecular FormulaC18H18N4O4S2
Molecular Weight418.50 g/mol
Exact Mass418.08
IUPAC Name3-tert-butyl-7-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCC(C)(C)c1nnc2sc(SCC(=O)c3ccc4c(c3)OCCO4)nn2c1=O
InChIInChI=1S/C18H18N4O4S2/c1-18(2,3)14-15(24)22-16(20-19-14)28-17(21-22)27-9-11(23)10-4-5-12-13(8-10)26-7-6-25-12/h4-5,8H,6-7,9H2,1-3H3
InChIKeyGBODLDMNXWLBRB-UHFFFAOYSA-N
XLogP2.59
TPSA95.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-7-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 3-tert-butyl-7-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 979004) is 3-tert-butyl-7-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.
What is the SMILES notation for 3-tert-butyl-7-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 3-tert-butyl-7-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is CC(C)(C)c1nnc2sc(SCC(=O)c3ccc4c(c3)OCCO4)nn2c1=O.
What is the InChIKey of 3-tert-butyl-7-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is GBODLDMNXWLBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S2/c1-18(2,3)14-15(24)22-16(20-19-14)28-17(21-22)27-9-11(23)10-4-5-12-13(8-10)26-7-6-25-12/h4-5,8H,6-7,9H2,1-3H3.
What are the key properties of 3-tert-butyl-7-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
3-tert-butyl-7-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 418.50 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-7-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 979004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).