N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-nitrobenzamide

C20H13N3O3S — CID 2756594

IUPACN-[3-(1,3-benzothiazol-2-yl)phenyl]-2-nitrobenzamide
SMILESO=C(Nc1cccc(-c2nc3ccccc3s2)c1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H13N3O3S/c24-19(15-8-1-3-10-17(15)23(25)26)21-14-7-5-6-13(12-14)20-22-16-9-2-4-11-18(16)27-20/h1-12H,(H,21,24)
InChIKeyWAUIMCWAYWLNRC-UHFFFAOYSA-N
MW375.41 g/mol
LogP5.12
Rot. Bonds4

About N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-nitrobenzamide

N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-nitrobenzamide (PubChem CID 2756594) has the molecular formula C20H13N3O3S and a molecular weight of 375.41 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)phenyl]-2-nitrobenzamide
PubChem CID2756594
Molecular FormulaC20H13N3O3S
Molecular Weight375.41 g/mol
Exact Mass375.07
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)phenyl]-2-nitrobenzamide
SMILESO=C(Nc1cccc(-c2nc3ccccc3s2)c1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H13N3O3S/c24-19(15-8-1-3-10-17(15)23(25)26)21-14-7-5-6-13(12-14)20-22-16-9-2-4-11-18(16)27-20/h1-12H,(H,21,24)
InChIKeyWAUIMCWAYWLNRC-UHFFFAOYSA-N
XLogP5.12
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.41
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-nitrobenzamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-nitrobenzamide (CID 2756594) is N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-nitrobenzamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-nitrobenzamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-nitrobenzamide is O=C(Nc1cccc(-c2nc3ccccc3s2)c1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-nitrobenzamide?
The InChIKey is WAUIMCWAYWLNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3O3S/c24-19(15-8-1-3-10-17(15)23(25)26)21-14-7-5-6-13(12-14)20-22-16-9-2-4-11-18(16)27-20/h1-12H,(H,21,24).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-nitrobenzamide?
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-nitrobenzamide has a molecular weight of 375.41 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-nitrobenzamide is sourced from PubChem (CID 2756594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).