2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone

C17H13NO3S2 — CID 976037

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
SMILESO=C(CSc1nc2ccccc2s1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H13NO3S2/c19-13(11-5-6-14-15(9-11)21-8-7-20-14)10-22-17-18-12-3-1-2-4-16(12)23-17/h1-6,9H,7-8,10H2
InChIKeyKQOSSLIVNGBZHF-UHFFFAOYSA-N
MW343.43 g/mol
LogP4.04
Rot. Bonds4

About 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone

2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone (PubChem CID 976037) has the molecular formula C17H13NO3S2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
PubChem CID976037
Molecular FormulaC17H13NO3S2
Molecular Weight343.43 g/mol
Exact Mass343.03
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
SMILESO=C(CSc1nc2ccccc2s1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H13NO3S2/c19-13(11-5-6-14-15(9-11)21-8-7-20-14)10-22-17-18-12-3-1-2-4-16(12)23-17/h1-6,9H,7-8,10H2
InChIKeyKQOSSLIVNGBZHF-UHFFFAOYSA-N
XLogP4.04
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone (CID 976037) is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone is O=C(CSc1nc2ccccc2s1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
The InChIKey is KQOSSLIVNGBZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3S2/c19-13(11-5-6-14-15(9-11)21-8-7-20-14)10-22-17-18-12-3-1-2-4-16(12)23-17/h1-6,9H,7-8,10H2.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone has a molecular weight of 343.43 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone is sourced from PubChem (CID 976037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).