6-nitro-2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-1,3-benzothiazin-4-one

C15H9N5O5S — CID 4293048

IUPAC6-nitro-2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-1,3-benzothiazin-4-one
SMILESO=c1nc(NN=Cc2cccc([N+](=O)[O-])c2)sc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C15H9N5O5S/c21-14-12-7-11(20(24)25)4-5-13(12)26-15(17-14)18-16-8-9-2-1-3-10(6-9)19(22)23/h1-8H,(H,17,18,21)
InChIKeyDEFQNOWNUCRBFX-UHFFFAOYSA-N
MW371.33 g/mol
LogP2.92
Rot. Bonds5

About 6-nitro-2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-1,3-benzothiazin-4-one

6-nitro-2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-1,3-benzothiazin-4-one (PubChem CID 4293048) has the molecular formula C15H9N5O5S and a molecular weight of 371.33 g/mol. Its IUPAC name is 6-nitro-2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-1,3-benzothiazin-4-one.

Molecular Properties

Compound Name6-nitro-2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-1,3-benzothiazin-4-one
PubChem CID4293048
Molecular FormulaC15H9N5O5S
Molecular Weight371.33 g/mol
Exact Mass371.03
IUPAC Name6-nitro-2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-1,3-benzothiazin-4-one
SMILESO=c1nc(NN=Cc2cccc([N+](=O)[O-])c2)sc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C15H9N5O5S/c21-14-12-7-11(20(24)25)4-5-13(12)26-15(17-14)18-16-8-9-2-1-3-10(6-9)19(22)23/h1-8H,(H,17,18,21)
InChIKeyDEFQNOWNUCRBFX-UHFFFAOYSA-N
XLogP2.92
TPSA140.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.33
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2Z)-2-benzylidenehydrazinyl]-6-nitro-1,3-benzothiazin-4-one
CID 6043126
5-nitro-N-[(3-nitrophenyl)methylideneamino]pyrimidin-2-amine
CID 171665795
3,4-dichloro-N-[(3-nitrophenyl)methylideneamino]aniline
CID 78596754
N-[[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine
CID 2851090
4-methoxy-N-[(E)-(3-nitrophenyl)methylideneamino]aniline
CID 110509079
4-fluoro-N-[4-(4-fluorophenyl)-2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]benzamide
CID 3786078
5-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-phenyl-1,3-oxazole-4-carbonitrile
CID 34317581
N-[(E)-(3-nitrophenyl)methylideneamino]-4H-pyrazol-4-amine
CID 21234803
4,5-dimethyl-2-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 136787941
3-chloro-N-[(Z)-(3-nitrophenyl)methylideneamino]aniline
CID 9076615
N-[(Z)-(3-nitrophenyl)methylideneamino]-1,3-benzoxazol-2-amine
CID 122707156
N-[(Z)-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-6-nitro-1,3-benzothiazol-2-amine
CID 6034265

Frequently Asked Questions

What is the IUPAC name of 6-nitro-2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-1,3-benzothiazin-4-one?
The IUPAC name of 6-nitro-2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-1,3-benzothiazin-4-one (CID 4293048) is 6-nitro-2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-1,3-benzothiazin-4-one.
What is the SMILES notation for 6-nitro-2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-1,3-benzothiazin-4-one?
The canonical SMILES for 6-nitro-2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-1,3-benzothiazin-4-one is O=c1nc(NN=Cc2cccc([N+](=O)[O-])c2)sc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 6-nitro-2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-1,3-benzothiazin-4-one?
The InChIKey is DEFQNOWNUCRBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N5O5S/c21-14-12-7-11(20(24)25)4-5-13(12)26-15(17-14)18-16-8-9-2-1-3-10(6-9)19(22)23/h1-8H,(H,17,18,21).
What are the key properties of 6-nitro-2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-1,3-benzothiazin-4-one?
6-nitro-2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-1,3-benzothiazin-4-one has a molecular weight of 371.33 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-1,3-benzothiazin-4-one is sourced from PubChem (CID 4293048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).