2-[2-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-1,3-benzothiazole

C17H12N2O4S — CID 71885513

IUPAC2-[2-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-1,3-benzothiazole
SMILESO=[N+]([O-])c1cc2c(cc1C=Cc1nc3ccccc3s1)OCCO2
InChIInChI=1S/C17H12N2O4S/c20-19(21)13-10-15-14(22-7-8-23-15)9-11(13)5-6-17-18-12-3-1-2-4-16(12)24-17/h1-6,9-10H,7-8H2
InChIKeyRAKAJYIZELLHGU-UHFFFAOYSA-N
MW340.36 g/mol
LogP4.15
Rot. Bonds3

About 2-[2-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-1,3-benzothiazole

2-[2-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-1,3-benzothiazole (PubChem CID 71885513) has the molecular formula C17H12N2O4S and a molecular weight of 340.36 g/mol. Its IUPAC name is 2-[2-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-1,3-benzothiazole
PubChem CID71885513
Molecular FormulaC17H12N2O4S
Molecular Weight340.36 g/mol
Exact Mass340.05
IUPAC Name2-[2-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-1,3-benzothiazole
SMILESO=[N+]([O-])c1cc2c(cc1C=Cc1nc3ccccc3s1)OCCO2
InChIInChI=1S/C17H12N2O4S/c20-19(21)13-10-15-14(22-7-8-23-15)9-11(13)5-6-17-18-12-3-1-2-4-16(12)24-17/h1-6,9-10H,7-8H2
InChIKeyRAKAJYIZELLHGU-UHFFFAOYSA-N
XLogP4.15
TPSA74.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-[2-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-1,3-benzothiazole?
The IUPAC name of 2-[2-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-1,3-benzothiazole (CID 71885513) is 2-[2-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[2-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-1,3-benzothiazole is O=[N+]([O-])c1cc2c(cc1C=Cc1nc3ccccc3s1)OCCO2.
What is the InChIKey of 2-[2-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-1,3-benzothiazole?
The InChIKey is RAKAJYIZELLHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O4S/c20-19(21)13-10-15-14(22-7-8-23-15)9-11(13)5-6-17-18-12-3-1-2-4-16(12)24-17/h1-6,9-10H,7-8H2.
What are the key properties of 2-[2-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-1,3-benzothiazole?
2-[2-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-1,3-benzothiazole has a molecular weight of 340.36 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-1,3-benzothiazole is sourced from PubChem (CID 71885513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).