6-nitro-2-phenyl-1,3-benzothiazole;2-(6-nitro-2-phenyl-1,3-benzothiazol-7-yl)acetonitrile

C28H17N5O4S2 — CID 157368017

IUPAC6-nitro-2-phenyl-1,3-benzothiazole;2-(6-nitro-2-phenyl-1,3-benzothiazol-7-yl)acetonitrile
SMILESN#CCc1c([N+](=O)[O-])ccc2nc(-c3ccccc3)sc12.O=[N+]([O-])c1ccc2nc(-c3ccccc3)sc2c1
InChIInChI=1S/C15H9N3O2S.C13H8N2O2S/c16-9-8-11-13(18(19)20)7-6-12-14(11)21-15(17-12)10-4-2-1-3-5-10;16-15(17)10-6-7-11-12(8-10)18-13(14-11)9-4-2-1-3-5-9/h1-7H,8H2;1-8H
InChIKeyBJKOTEDJYLROHR-UHFFFAOYSA-N
MW551.61 g/mol
LogP7.81
Rot. Bonds5

About 6-nitro-2-phenyl-1,3-benzothiazole;2-(6-nitro-2-phenyl-1,3-benzothiazol-7-yl)acetonitrile

6-nitro-2-phenyl-1,3-benzothiazole;2-(6-nitro-2-phenyl-1,3-benzothiazol-7-yl)acetonitrile (PubChem CID 157368017) has the molecular formula C28H17N5O4S2 and a molecular weight of 551.61 g/mol. Its IUPAC name is 6-nitro-2-phenyl-1,3-benzothiazole;2-(6-nitro-2-phenyl-1,3-benzothiazol-7-yl)acetonitrile.

Molecular Properties

Compound Name6-nitro-2-phenyl-1,3-benzothiazole;2-(6-nitro-2-phenyl-1,3-benzothiazol-7-yl)acetonitrile
PubChem CID157368017
Molecular FormulaC28H17N5O4S2
Molecular Weight551.61 g/mol
Exact Mass551.07
IUPAC Name6-nitro-2-phenyl-1,3-benzothiazole;2-(6-nitro-2-phenyl-1,3-benzothiazol-7-yl)acetonitrile
SMILESN#CCc1c([N+](=O)[O-])ccc2nc(-c3ccccc3)sc12.O=[N+]([O-])c1ccc2nc(-c3ccccc3)sc2c1
InChIInChI=1S/C15H9N3O2S.C13H8N2O2S/c16-9-8-11-13(18(19)20)7-6-12-14(11)21-15(17-12)10-4-2-1-3-5-10;16-15(17)10-6-7-11-12(8-10)18-13(14-11)9-4-2-1-3-5-9/h1-7H,8H2;1-8H
InChIKeyBJKOTEDJYLROHR-UHFFFAOYSA-N
XLogP7.81
TPSA135.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.61
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 6-nitro-2-phenyl-1,3-benzothiazole;2-(6-nitro-2-phenyl-1,3-benzothiazol-7-yl)acetonitrile?
The IUPAC name of 6-nitro-2-phenyl-1,3-benzothiazole;2-(6-nitro-2-phenyl-1,3-benzothiazol-7-yl)acetonitrile (CID 157368017) is 6-nitro-2-phenyl-1,3-benzothiazole;2-(6-nitro-2-phenyl-1,3-benzothiazol-7-yl)acetonitrile.
What is the SMILES notation for 6-nitro-2-phenyl-1,3-benzothiazole;2-(6-nitro-2-phenyl-1,3-benzothiazol-7-yl)acetonitrile?
The canonical SMILES for 6-nitro-2-phenyl-1,3-benzothiazole;2-(6-nitro-2-phenyl-1,3-benzothiazol-7-yl)acetonitrile is N#CCc1c([N+](=O)[O-])ccc2nc(-c3ccccc3)sc12.O=[N+]([O-])c1ccc2nc(-c3ccccc3)sc2c1.
What is the InChIKey of 6-nitro-2-phenyl-1,3-benzothiazole;2-(6-nitro-2-phenyl-1,3-benzothiazol-7-yl)acetonitrile?
The InChIKey is BJKOTEDJYLROHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N3O2S.C13H8N2O2S/c16-9-8-11-13(18(19)20)7-6-12-14(11)21-15(17-12)10-4-2-1-3-5-10;16-15(17)10-6-7-11-12(8-10)18-13(14-11)9-4-2-1-3-5-9/h1-7H,8H2;1-8H.
What are the key properties of 6-nitro-2-phenyl-1,3-benzothiazole;2-(6-nitro-2-phenyl-1,3-benzothiazol-7-yl)acetonitrile?
6-nitro-2-phenyl-1,3-benzothiazole;2-(6-nitro-2-phenyl-1,3-benzothiazol-7-yl)acetonitrile has a molecular weight of 551.61 g/mol, XLogP of 7.81, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2-phenyl-1,3-benzothiazole;2-(6-nitro-2-phenyl-1,3-benzothiazol-7-yl)acetonitrile is sourced from PubChem (CID 157368017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).