N'-(1,1-dioxo-1,2-benzothiazol-3-yl)-3-nitrobenzohydrazide

C14H10N4O5S — CID 3137786

IUPACN'-(1,1-dioxo-1,2-benzothiazol-3-yl)-3-nitrobenzohydrazide
SMILESO=C(NNC1=NS(=O)(=O)c2ccccc21)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H10N4O5S/c19-14(9-4-3-5-10(8-9)18(20)21)16-15-13-11-6-1-2-7-12(11)24(22,23)17-13/h1-8H,(H,15,17)(H,16,19)
InChIKeyQYWIDRAYXPXGOZ-UHFFFAOYSA-N
MW346.32 g/mol
LogP0.98
Rot. Bonds2

About N'-(1,1-dioxo-1,2-benzothiazol-3-yl)-3-nitrobenzohydrazide

N'-(1,1-dioxo-1,2-benzothiazol-3-yl)-3-nitrobenzohydrazide (PubChem CID 3137786) has the molecular formula C14H10N4O5S and a molecular weight of 346.32 g/mol. Its IUPAC name is N'-(1,1-dioxo-1,2-benzothiazol-3-yl)-3-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-(1,1-dioxo-1,2-benzothiazol-3-yl)-3-nitrobenzohydrazide
PubChem CID3137786
Molecular FormulaC14H10N4O5S
Molecular Weight346.32 g/mol
Exact Mass346.04
IUPAC NameN'-(1,1-dioxo-1,2-benzothiazol-3-yl)-3-nitrobenzohydrazide
SMILESO=C(NNC1=NS(=O)(=O)c2ccccc21)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H10N4O5S/c19-14(9-4-3-5-10(8-9)18(20)21)16-15-13-11-6-1-2-7-12(11)24(22,23)17-13/h1-8H,(H,15,17)(H,16,19)
InChIKeyQYWIDRAYXPXGOZ-UHFFFAOYSA-N
XLogP0.98
TPSA130.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.32
LogP ≤ 50.98
H-Bond Donors ≤ 52
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 N'-(1,1-dioxo-1,2-benzothiazol-3-yl)-3-nitrobenzohydrazide?
The IUPAC name of N'-(1,1-dioxo-1,2-benzothiazol-3-yl)-3-nitrobenzohydrazide (CID 3137786) is N'-(1,1-dioxo-1,2-benzothiazol-3-yl)-3-nitrobenzohydrazide.
What is the SMILES notation for N'-(1,1-dioxo-1,2-benzothiazol-3-yl)-3-nitrobenzohydrazide?
The canonical SMILES for N'-(1,1-dioxo-1,2-benzothiazol-3-yl)-3-nitrobenzohydrazide is O=C(NNC1=NS(=O)(=O)c2ccccc21)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N'-(1,1-dioxo-1,2-benzothiazol-3-yl)-3-nitrobenzohydrazide?
The InChIKey is QYWIDRAYXPXGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O5S/c19-14(9-4-3-5-10(8-9)18(20)21)16-15-13-11-6-1-2-7-12(11)24(22,23)17-13/h1-8H,(H,15,17)(H,16,19).
What are the key properties of N'-(1,1-dioxo-1,2-benzothiazol-3-yl)-3-nitrobenzohydrazide?
N'-(1,1-dioxo-1,2-benzothiazol-3-yl)-3-nitrobenzohydrazide has a molecular weight of 346.32 g/mol, XLogP of 0.98, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,1-dioxo-1,2-benzothiazol-3-yl)-3-nitrobenzohydrazide is sourced from PubChem (CID 3137786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).