2-methyl-2-[(6-nitro-1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-ol

C11H13N3O5S — CID 135439327

IUPAC2-methyl-2-[(6-nitro-1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-ol
SMILESCC(C)(CO)/N=C1\NS(=O)(=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C11H13N3O5S/c1-11(2,6-15)12-10-8-4-3-7(14(16)17)5-9(8)20(18,19)13-10/h3-5,15H,6H2,1-2H3,(H,12,13)
InChIKeyPUIOULMCHISUTF-UHFFFAOYSA-N
MW299.31 g/mol
LogP0.40
Rot. Bonds3

About 2-methyl-2-[(6-nitro-1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-ol

2-methyl-2-[(6-nitro-1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-ol (PubChem CID 135439327) has the molecular formula C11H13N3O5S and a molecular weight of 299.31 g/mol. Its IUPAC name is 2-methyl-2-[(6-nitro-1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-ol.

Molecular Properties

Compound Name2-methyl-2-[(6-nitro-1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-ol
PubChem CID135439327
Molecular FormulaC11H13N3O5S
Molecular Weight299.31 g/mol
Exact Mass299.06
IUPAC Name2-methyl-2-[(6-nitro-1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-ol
SMILESCC(C)(CO)/N=C1\NS(=O)(=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C11H13N3O5S/c1-11(2,6-15)12-10-8-4-3-7(14(16)17)5-9(8)20(18,19)13-10/h3-5,15H,6H2,1-2H3,(H,12,13)
InChIKeyPUIOULMCHISUTF-UHFFFAOYSA-N
XLogP0.40
TPSA121.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 50.40
H-Bond Donors ≤ 52
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'}

Analyze 2-methyl-2-[(6-nitro-1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-ol with MolForge

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Related Compounds

N-methyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine
CID 150387019
4-[(6-nitro-1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butan-1-ol
CID 135634833
N-benzyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine
CID 135401812
6-nitro-1,1-dioxo-N-[(2S)-1-phenylpropan-2-yl]-1,2-benzothiazol-3-imine
CID 135611278
N-(2-butoxyethyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine
CID 135634827
N-[3-(2,3-dimethoxypropoxy)propyl]-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine
CID 135403714
2-(3-methyl-2-oxobutyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-one
CID 79381510
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate
CID 135925606
3-(2,4-dinitroanilino)-2-methylpropane-1,2-diol
CID 66169292
2-amino-2-(4-nitrophenyl)propan-1-ol
CID 55268506
azanium 6-nitro-1,1-dioxo-1,2-benzothiazol-3-olate
CID 110209394
N'-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoyl]-3-nitrobenzohydrazide
CID 135815843

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(6-nitro-1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-ol?
The IUPAC name of 2-methyl-2-[(6-nitro-1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-ol (CID 135439327) is 2-methyl-2-[(6-nitro-1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-ol.
What is the SMILES notation for 2-methyl-2-[(6-nitro-1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-ol?
The canonical SMILES for 2-methyl-2-[(6-nitro-1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-ol is CC(C)(CO)/N=C1\NS(=O)(=O)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 2-methyl-2-[(6-nitro-1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-ol?
The InChIKey is PUIOULMCHISUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O5S/c1-11(2,6-15)12-10-8-4-3-7(14(16)17)5-9(8)20(18,19)13-10/h3-5,15H,6H2,1-2H3,(H,12,13).
What are the key properties of 2-methyl-2-[(6-nitro-1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-ol?
2-methyl-2-[(6-nitro-1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-ol has a molecular weight of 299.31 g/mol, XLogP of 0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(6-nitro-1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-ol is sourced from PubChem (CID 135439327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).