2-[(2Z)-2-benzylidenehydrazinyl]-6-nitro-1,3-benzothiazin-4-one

C15H10N4O3S — CID 6043126

IUPAC2-[(2Z)-2-benzylidenehydrazinyl]-6-nitro-1,3-benzothiazin-4-one
SMILESO=c1nc(N/N=C\c2ccccc2)sc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C15H10N4O3S/c20-14-12-8-11(19(21)22)6-7-13(12)23-15(17-14)18-16-9-10-4-2-1-3-5-10/h1-9H,(H,17,18,20)/b16-9-
InChIKeySQELCCSWIASARI-SXGWCWSVSA-N
MW326.34 g/mol
LogP3.01
Rot. Bonds4

About 2-[(2Z)-2-benzylidenehydrazinyl]-6-nitro-1,3-benzothiazin-4-one

2-[(2Z)-2-benzylidenehydrazinyl]-6-nitro-1,3-benzothiazin-4-one (PubChem CID 6043126) has the molecular formula C15H10N4O3S and a molecular weight of 326.34 g/mol. Its IUPAC name is 2-[(2Z)-2-benzylidenehydrazinyl]-6-nitro-1,3-benzothiazin-4-one.

Molecular Properties

Compound Name2-[(2Z)-2-benzylidenehydrazinyl]-6-nitro-1,3-benzothiazin-4-one
PubChem CID6043126
Molecular FormulaC15H10N4O3S
Molecular Weight326.34 g/mol
Exact Mass326.05
IUPAC Name2-[(2Z)-2-benzylidenehydrazinyl]-6-nitro-1,3-benzothiazin-4-one
SMILESO=c1nc(N/N=C\c2ccccc2)sc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C15H10N4O3S/c20-14-12-8-11(19(21)22)6-7-13(12)23-15(17-14)18-16-9-10-4-2-1-3-5-10/h1-9H,(H,17,18,20)/b16-9-
InChIKeySQELCCSWIASARI-SXGWCWSVSA-N
XLogP3.01
TPSA97.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

6-nitro-2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-1,3-benzothiazin-4-one
CID 4293048
N-[(E)-benzylideneamino]-4-nitroaniline
CID 6436771
N-[[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine
CID 2851090
N-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine
CID 21370366
N-[(Z)-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-6-nitro-1,3-benzothiazol-2-amine
CID 6034265
N-[(E)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-1,3-benzothiazol-2-amine
CID 5334769
4-N-[(E)-(4-nitrophenyl)methylideneamino]-1-N-[(Z)-(4-nitrophenyl)methylideneamino]phthalazine-1,4-diamine
CID 98511539
2-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-3H-quinazolin-4-one
CID 135697078
N-[(Z)-(3,4-diethoxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 110510799
5-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-phenyl-1,3-oxazole-4-carbonitrile
CID 34317581
2-nitrothioxanthen-9-one
CID 12754955
N-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-1,3-benzothiazol-2-amine
CID 3123698

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-benzylidenehydrazinyl]-6-nitro-1,3-benzothiazin-4-one?
The IUPAC name of 2-[(2Z)-2-benzylidenehydrazinyl]-6-nitro-1,3-benzothiazin-4-one (CID 6043126) is 2-[(2Z)-2-benzylidenehydrazinyl]-6-nitro-1,3-benzothiazin-4-one.
What is the SMILES notation for 2-[(2Z)-2-benzylidenehydrazinyl]-6-nitro-1,3-benzothiazin-4-one?
The canonical SMILES for 2-[(2Z)-2-benzylidenehydrazinyl]-6-nitro-1,3-benzothiazin-4-one is O=c1nc(N/N=C\c2ccccc2)sc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 2-[(2Z)-2-benzylidenehydrazinyl]-6-nitro-1,3-benzothiazin-4-one?
The InChIKey is SQELCCSWIASARI-SXGWCWSVSA-N. The full InChI is InChI=1S/C15H10N4O3S/c20-14-12-8-11(19(21)22)6-7-13(12)23-15(17-14)18-16-9-10-4-2-1-3-5-10/h1-9H,(H,17,18,20)/b16-9-.
What are the key properties of 2-[(2Z)-2-benzylidenehydrazinyl]-6-nitro-1,3-benzothiazin-4-one?
2-[(2Z)-2-benzylidenehydrazinyl]-6-nitro-1,3-benzothiazin-4-one has a molecular weight of 326.34 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-benzylidenehydrazinyl]-6-nitro-1,3-benzothiazin-4-one is sourced from PubChem (CID 6043126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).