1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)amino]ethanone

C15H15N3O3S2 — CID 110827749

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)amino]ethanone
SMILESC=CCSc1nnc(NCC(=O)c2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C15H15N3O3S2/c1-2-7-22-15-18-17-14(23-15)16-9-11(19)10-3-4-12-13(8-10)21-6-5-20-12/h2-4,8H,1,5-7,9H2,(H,16,17)
InChIKeyBTSXELCAYUBOOU-UHFFFAOYSA-N
MW349.44 g/mol
LogP2.88
Rot. Bonds7

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)amino]ethanone

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)amino]ethanone (PubChem CID 110827749) has the molecular formula C15H15N3O3S2 and a molecular weight of 349.44 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)amino]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)amino]ethanone
PubChem CID110827749
Molecular FormulaC15H15N3O3S2
Molecular Weight349.44 g/mol
Exact Mass349.06
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)amino]ethanone
SMILESC=CCSc1nnc(NCC(=O)c2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C15H15N3O3S2/c1-2-7-22-15-18-17-14(23-15)16-9-11(19)10-3-4-12-13(8-10)21-6-5-20-12/h2-4,8H,1,5-7,9H2,(H,16,17)
InChIKeyBTSXELCAYUBOOU-UHFFFAOYSA-N
XLogP2.88
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)amino]ethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)amino]ethanone (CID 110827749) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)amino]ethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)amino]ethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)amino]ethanone is C=CCSc1nnc(NCC(=O)c2ccc3c(c2)OCCO3)s1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)amino]ethanone?
The InChIKey is BTSXELCAYUBOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3S2/c1-2-7-22-15-18-17-14(23-15)16-9-11(19)10-3-4-12-13(8-10)21-6-5-20-12/h2-4,8H,1,5-7,9H2,(H,16,17).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)amino]ethanone?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)amino]ethanone has a molecular weight of 349.44 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)amino]ethanone is sourced from PubChem (CID 110827749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).