2-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzene-1,4-diol

C15H10N2O4S — CID 177372622

IUPAC2-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzene-1,4-diol
SMILESO=[N+]([O-])c1ccc2nc(/C=C/c3cc(O)ccc3O)sc2c1
InChIInChI=1S/C15H10N2O4S/c18-11-3-5-13(19)9(7-11)1-6-15-16-12-4-2-10(17(20)21)8-14(12)22-15/h1-8,18-19H/b6-1+
InChIKeyBQKCMTGOLJDUEV-LZCJLJQNSA-N
MW314.32 g/mol
LogP3.79
Rot. Bonds3

About 2-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzene-1,4-diol

2-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzene-1,4-diol (PubChem CID 177372622) has the molecular formula C15H10N2O4S and a molecular weight of 314.32 g/mol. Its IUPAC name is 2-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzene-1,4-diol
PubChem CID177372622
Molecular FormulaC15H10N2O4S
Molecular Weight314.32 g/mol
Exact Mass314.04
IUPAC Name2-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzene-1,4-diol
SMILESO=[N+]([O-])c1ccc2nc(/C=C/c3cc(O)ccc3O)sc2c1
InChIInChI=1S/C15H10N2O4S/c18-11-3-5-13(19)9(7-11)1-6-15-16-12-4-2-10(17(20)21)8-14(12)22-15/h1-8,18-19H/b6-1+
InChIKeyBQKCMTGOLJDUEV-LZCJLJQNSA-N
XLogP3.79
TPSA96.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'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-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzene-1,4-diol?
The IUPAC name of 2-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzene-1,4-diol (CID 177372622) is 2-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzene-1,4-diol.
What is the SMILES notation for 2-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzene-1,4-diol?
The canonical SMILES for 2-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzene-1,4-diol is O=[N+]([O-])c1ccc2nc(/C=C/c3cc(O)ccc3O)sc2c1.
What is the InChIKey of 2-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzene-1,4-diol?
The InChIKey is BQKCMTGOLJDUEV-LZCJLJQNSA-N. The full InChI is InChI=1S/C15H10N2O4S/c18-11-3-5-13(19)9(7-11)1-6-15-16-12-4-2-10(17(20)21)8-14(12)22-15/h1-8,18-19H/b6-1+.
What are the key properties of 2-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzene-1,4-diol?
2-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzene-1,4-diol has a molecular weight of 314.32 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzene-1,4-diol is sourced from PubChem (CID 177372622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).