2-[2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]benzo[e][1,3]benzothiazole

C20H12N2O4S — CID 4848954

IUPAC2-[2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]benzo[e][1,3]benzothiazole
SMILESO=[N+]([O-])c1cc2c(cc1C=Cc1nc3c(ccc4ccccc43)s1)OCO2
InChIInChI=1S/C20H12N2O4S/c23-22(24)15-10-17-16(25-11-26-17)9-13(15)6-8-19-21-20-14-4-2-1-3-12(14)5-7-18(20)27-19/h1-10H,11H2
InChIKeyROWOKPIYOVYKIY-UHFFFAOYSA-N
MW376.39 g/mol
LogP5.26
Rot. Bonds3

About 2-[2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]benzo[e][1,3]benzothiazole

2-[2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]benzo[e][1,3]benzothiazole (PubChem CID 4848954) has the molecular formula C20H12N2O4S and a molecular weight of 376.39 g/mol. Its IUPAC name is 2-[2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]benzo[e][1,3]benzothiazole.

Molecular Properties

Compound Name2-[2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]benzo[e][1,3]benzothiazole
PubChem CID4848954
Molecular FormulaC20H12N2O4S
Molecular Weight376.39 g/mol
Exact Mass376.05
IUPAC Name2-[2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]benzo[e][1,3]benzothiazole
SMILESO=[N+]([O-])c1cc2c(cc1C=Cc1nc3c(ccc4ccccc43)s1)OCO2
InChIInChI=1S/C20H12N2O4S/c23-22(24)15-10-17-16(25-11-26-17)9-13(15)6-8-19-21-20-14-4-2-1-3-12(14)5-7-18(20)27-19/h1-10H,11H2
InChIKeyROWOKPIYOVYKIY-UHFFFAOYSA-N
XLogP5.26
TPSA74.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.39
LogP ≤ 55.26
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-1,3-benzodioxol-5-yl)ethenyl]benzo[e][1,3]benzothiazole?
The IUPAC name of 2-[2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]benzo[e][1,3]benzothiazole (CID 4848954) is 2-[2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]benzo[e][1,3]benzothiazole.
What is the SMILES notation for 2-[2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]benzo[e][1,3]benzothiazole?
The canonical SMILES for 2-[2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]benzo[e][1,3]benzothiazole is O=[N+]([O-])c1cc2c(cc1C=Cc1nc3c(ccc4ccccc43)s1)OCO2.
What is the InChIKey of 2-[2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]benzo[e][1,3]benzothiazole?
The InChIKey is ROWOKPIYOVYKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2O4S/c23-22(24)15-10-17-16(25-11-26-17)9-13(15)6-8-19-21-20-14-4-2-1-3-12(14)5-7-18(20)27-19/h1-10H,11H2.
What are the key properties of 2-[2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]benzo[e][1,3]benzothiazole?
2-[2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]benzo[e][1,3]benzothiazole has a molecular weight of 376.39 g/mol, XLogP of 5.26, 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-1,3-benzodioxol-5-yl)ethenyl]benzo[e][1,3]benzothiazole is sourced from PubChem (CID 4848954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).