1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]sulfanyl]ethanone

C19H14N2O5S2 — CID 2243288

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]sulfanyl]ethanone
SMILESO=C(CSc1nc(-c2cccc([N+](=O)[O-])c2)cs1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H14N2O5S2/c22-16(13-4-5-17-18(9-13)26-7-6-25-17)11-28-19-20-15(10-27-19)12-2-1-3-14(8-12)21(23)24/h1-5,8-10H,6-7,11H2
InChIKeyAJOKXUAYIMXTEJ-UHFFFAOYSA-N
MW414.46 g/mol
LogP4.46
Rot. Bonds6

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]sulfanyl]ethanone

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]sulfanyl]ethanone (PubChem CID 2243288) has the molecular formula C19H14N2O5S2 and a molecular weight of 414.46 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]sulfanyl]ethanone
PubChem CID2243288
Molecular FormulaC19H14N2O5S2
Molecular Weight414.46 g/mol
Exact Mass414.03
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]sulfanyl]ethanone
SMILESO=C(CSc1nc(-c2cccc([N+](=O)[O-])c2)cs1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H14N2O5S2/c22-16(13-4-5-17-18(9-13)26-7-6-25-17)11-28-19-20-15(10-27-19)12-2-1-3-14(8-12)21(23)24/h1-5,8-10H,6-7,11H2
InChIKeyAJOKXUAYIMXTEJ-UHFFFAOYSA-N
XLogP4.46
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]sulfanyl]ethanone (CID 2243288) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]sulfanyl]ethanone is O=C(CSc1nc(-c2cccc([N+](=O)[O-])c2)cs1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]sulfanyl]ethanone?
The InChIKey is AJOKXUAYIMXTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O5S2/c22-16(13-4-5-17-18(9-13)26-7-6-25-17)11-28-19-20-15(10-27-19)12-2-1-3-14(8-12)21(23)24/h1-5,8-10H,6-7,11H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]sulfanyl]ethanone?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]sulfanyl]ethanone has a molecular weight of 414.46 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 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-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 2243288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).