2-methyl-6-nitro-1-oxo-4-(2-propan-2-ylidenehydrazinyl)-1,2-benzothiazol-3-one

C11H12N4O4S — CID 5378449

IUPAC2-methyl-6-nitro-1-oxo-4-(2-propan-2-ylidenehydrazinyl)-1,2-benzothiazol-3-one
SMILESCC(C)=NNc1cc([N+](=O)[O-])cc2c1C(=O)N(C)S2=O
InChIInChI=1S/C11H12N4O4S/c1-6(2)12-13-8-4-7(15(17)18)5-9-10(8)11(16)14(3)20(9)19/h4-5,13H,1-3H3
InChIKeySXXWQVCSCASYFB-UHFFFAOYSA-N
MW296.31 g/mol
LogP1.51
Rot. Bonds3

About 2-methyl-6-nitro-1-oxo-4-(2-propan-2-ylidenehydrazinyl)-1,2-benzothiazol-3-one

2-methyl-6-nitro-1-oxo-4-(2-propan-2-ylidenehydrazinyl)-1,2-benzothiazol-3-one (PubChem CID 5378449) has the molecular formula C11H12N4O4S and a molecular weight of 296.31 g/mol. Its IUPAC name is 2-methyl-6-nitro-1-oxo-4-(2-propan-2-ylidenehydrazinyl)-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-methyl-6-nitro-1-oxo-4-(2-propan-2-ylidenehydrazinyl)-1,2-benzothiazol-3-one
PubChem CID5378449
Molecular FormulaC11H12N4O4S
Molecular Weight296.31 g/mol
Exact Mass296.06
IUPAC Name2-methyl-6-nitro-1-oxo-4-(2-propan-2-ylidenehydrazinyl)-1,2-benzothiazol-3-one
SMILESCC(C)=NNc1cc([N+](=O)[O-])cc2c1C(=O)N(C)S2=O
InChIInChI=1S/C11H12N4O4S/c1-6(2)12-13-8-4-7(15(17)18)5-9-10(8)11(16)14(3)20(9)19/h4-5,13H,1-3H3
InChIKeySXXWQVCSCASYFB-UHFFFAOYSA-N
XLogP1.51
TPSA104.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 51.51
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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Related Compounds

4,6-bisnitro-1,2-benzisothiazol-3(2H)-one 1-oxide
CID 6251866
1,2-Benzisothiazol-3(2H)-one, 4,6-dinitro-2-(phenylmethyl)-, 1-oxide
CID 6091464
2-Benzyl-4-hydrazinyl-6-nitro-1-oxo-1,2-benzothiazol-3-one
CID 5785910
2-Methyl-4,6-dinitro-2-hydrobenzo[d]isothiazol-3-one
CID 4688459
4-Amino-2-methyl-6-nitro-1,2-benzisothiazol-3(2H)-one
CID 601796
1,2-Benzisothiazol-3(2H)-one, 4-benzylamino-2-methyl-6-nitro-, 1-oxide
CID 5368394
4-Hydrazino-2-methyl-6-nitro-1,2-benzisothiazol-3(2H)-one 1-oxide
CID 5377428
2-[(2E)-2-[(3-nitrophenyl)hydrazinylidene]propyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 9639886
benzaldehyde 1-(2-methyl-6-nitro-1,3-dioxo-2,3-dihydro-1H-1,2-benzisothiazol-4-yl)hydrazone
CID 15959403
4-Azido-2-methyl-6-nitro-2,3-dihydro-1,2-benzothiazol-3-one
CID 4010367
4-Azido-2-benzyl-6-nitro-1-oxo-1,2-dihydro-benzo[d]isothiazol-3-one
CID 5368258
1,2-Benzisothiazol-3(2H)-one, 2-methyl-4,6-dinitro-, 1-oxide
CID 5375353

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-nitro-1-oxo-4-(2-propan-2-ylidenehydrazinyl)-1,2-benzothiazol-3-one?
The IUPAC name of 2-methyl-6-nitro-1-oxo-4-(2-propan-2-ylidenehydrazinyl)-1,2-benzothiazol-3-one (CID 5378449) is 2-methyl-6-nitro-1-oxo-4-(2-propan-2-ylidenehydrazinyl)-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-methyl-6-nitro-1-oxo-4-(2-propan-2-ylidenehydrazinyl)-1,2-benzothiazol-3-one?
The canonical SMILES for 2-methyl-6-nitro-1-oxo-4-(2-propan-2-ylidenehydrazinyl)-1,2-benzothiazol-3-one is CC(C)=NNc1cc([N+](=O)[O-])cc2c1C(=O)N(C)S2=O.
What is the InChIKey of 2-methyl-6-nitro-1-oxo-4-(2-propan-2-ylidenehydrazinyl)-1,2-benzothiazol-3-one?
The InChIKey is SXXWQVCSCASYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O4S/c1-6(2)12-13-8-4-7(15(17)18)5-9-10(8)11(16)14(3)20(9)19/h4-5,13H,1-3H3.
What are the key properties of 2-methyl-6-nitro-1-oxo-4-(2-propan-2-ylidenehydrazinyl)-1,2-benzothiazol-3-one?
2-methyl-6-nitro-1-oxo-4-(2-propan-2-ylidenehydrazinyl)-1,2-benzothiazol-3-one has a molecular weight of 296.31 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-nitro-1-oxo-4-(2-propan-2-ylidenehydrazinyl)-1,2-benzothiazol-3-one is sourced from PubChem (CID 5378449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).