4-[(2E)-2-benzylidenehydrazinyl]-2-methyl-6-nitro-1-oxo-1,2-benzothiazol-3-one

C15H12N4O4S — CID 15959403

IUPAC4-[(2E)-2-benzylidenehydrazinyl]-2-methyl-6-nitro-1-oxo-1,2-benzothiazol-3-one
SMILESCN1C(=O)c2c(N/N=C/c3ccccc3)cc([N+](=O)[O-])cc2S1=O
InChIInChI=1S/C15H12N4O4S/c1-18-15(20)14-12(17-16-9-10-5-3-2-4-6-10)7-11(19(21)22)8-13(14)24(18)23/h2-9,17H,1H3/b16-9+
InChIKeyYGFXMIGAWIAQJY-CXUHLZMHSA-N
MW344.35 g/mol
LogP2.15
Rot. Bonds4

About 4-[(2E)-2-benzylidenehydrazinyl]-2-methyl-6-nitro-1-oxo-1,2-benzothiazol-3-one

4-[(2E)-2-benzylidenehydrazinyl]-2-methyl-6-nitro-1-oxo-1,2-benzothiazol-3-one (PubChem CID 15959403) has the molecular formula C15H12N4O4S and a molecular weight of 344.35 g/mol. Its IUPAC name is 4-[(2E)-2-benzylidenehydrazinyl]-2-methyl-6-nitro-1-oxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name4-[(2E)-2-benzylidenehydrazinyl]-2-methyl-6-nitro-1-oxo-1,2-benzothiazol-3-one
PubChem CID15959403
Molecular FormulaC15H12N4O4S
Molecular Weight344.35 g/mol
Exact Mass344.06
IUPAC Name4-[(2E)-2-benzylidenehydrazinyl]-2-methyl-6-nitro-1-oxo-1,2-benzothiazol-3-one
SMILESCN1C(=O)c2c(N/N=C/c3ccccc3)cc([N+](=O)[O-])cc2S1=O
InChIInChI=1S/C15H12N4O4S/c1-18-15(20)14-12(17-16-9-10-5-3-2-4-6-10)7-11(19(21)22)8-13(14)24(18)23/h2-9,17H,1H3/b16-9+
InChIKeyYGFXMIGAWIAQJY-CXUHLZMHSA-N
XLogP2.15
TPSA104.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-2-benzylidenehydrazinyl]-2-methyl-6-nitro-1-oxo-1,2-benzothiazol-3-one?
The IUPAC name of 4-[(2E)-2-benzylidenehydrazinyl]-2-methyl-6-nitro-1-oxo-1,2-benzothiazol-3-one (CID 15959403) is 4-[(2E)-2-benzylidenehydrazinyl]-2-methyl-6-nitro-1-oxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 4-[(2E)-2-benzylidenehydrazinyl]-2-methyl-6-nitro-1-oxo-1,2-benzothiazol-3-one?
The canonical SMILES for 4-[(2E)-2-benzylidenehydrazinyl]-2-methyl-6-nitro-1-oxo-1,2-benzothiazol-3-one is CN1C(=O)c2c(N/N=C/c3ccccc3)cc([N+](=O)[O-])cc2S1=O.
What is the InChIKey of 4-[(2E)-2-benzylidenehydrazinyl]-2-methyl-6-nitro-1-oxo-1,2-benzothiazol-3-one?
The InChIKey is YGFXMIGAWIAQJY-CXUHLZMHSA-N. The full InChI is InChI=1S/C15H12N4O4S/c1-18-15(20)14-12(17-16-9-10-5-3-2-4-6-10)7-11(19(21)22)8-13(14)24(18)23/h2-9,17H,1H3/b16-9+.
What are the key properties of 4-[(2E)-2-benzylidenehydrazinyl]-2-methyl-6-nitro-1-oxo-1,2-benzothiazol-3-one?
4-[(2E)-2-benzylidenehydrazinyl]-2-methyl-6-nitro-1-oxo-1,2-benzothiazol-3-one has a molecular weight of 344.35 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-2-benzylidenehydrazinyl]-2-methyl-6-nitro-1-oxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 15959403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).