5-methyl-N-(2-methylpropyl)-1,1-dioxo-1,2-benzothiazol-3-imine

C12H16N2O2S — CID 156900809

IUPAC5-methyl-N-(2-methylpropyl)-1,1-dioxo-1,2-benzothiazol-3-imine
SMILESCc1ccc2c(c1)/C(=N/CC(C)C)NS2(=O)=O
InChIInChI=1S/C12H16N2O2S/c1-8(2)7-13-12-10-6-9(3)4-5-11(10)17(15,16)14-12/h4-6,8H,7H2,1-3H3,(H,13,14)
InChIKeyIREZOEMOKOJHBF-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.69
Rot. Bonds2

About 5-methyl-N-(2-methylpropyl)-1,1-dioxo-1,2-benzothiazol-3-imine

5-methyl-N-(2-methylpropyl)-1,1-dioxo-1,2-benzothiazol-3-imine (PubChem CID 156900809) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 5-methyl-N-(2-methylpropyl)-1,1-dioxo-1,2-benzothiazol-3-imine.

Molecular Properties

Compound Name5-methyl-N-(2-methylpropyl)-1,1-dioxo-1,2-benzothiazol-3-imine
PubChem CID156900809
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name5-methyl-N-(2-methylpropyl)-1,1-dioxo-1,2-benzothiazol-3-imine
SMILESCc1ccc2c(c1)/C(=N/CC(C)C)NS2(=O)=O
InChIInChI=1S/C12H16N2O2S/c1-8(2)7-13-12-10-6-9(3)4-5-11(10)17(15,16)14-12/h4-6,8H,7H2,1-3H3,(H,13,14)
InChIKeyIREZOEMOKOJHBF-UHFFFAOYSA-N
XLogP1.69
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135766450
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1,1-difluoropropan-2-ol
CID 136794774
N-[[1-(2-methylpropyl)cyclopropyl]methyl]-1,1-dioxo-1,2-benzothiazol-3-imine
CID 137248306
1,1-dioxo-N-[(2-propan-2-yloxynaphthalen-1-yl)methyl]-1,2-benzothiazol-3-imine
CID 137266143
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2-hydroxypropanamide
CID 136849669
1,1-dioxo-N-propyl-1,2-benzothiazol-3-imine
CID 135452609
N-[3-(2-methylpropoxy)propyl]-1,1-dioxo-1,2-benzothiazol-3-imine
CID 136818972
N-[(1-methylsulfanylcyclopropyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-imine
CID 136872422
10-bromo-2-methyl-6H-benzo[c][1,2]benzothiazine 5,5-dioxide
CID 162698892
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
CID 136772361
[2-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135756790
5-methoxy-N-methyl-1,1-dioxo-1,2-benzothiazol-3-imine
CID 156900796

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-(2-methylpropyl)-1,1-dioxo-1,2-benzothiazol-3-imine?
The IUPAC name of 5-methyl-N-(2-methylpropyl)-1,1-dioxo-1,2-benzothiazol-3-imine (CID 156900809) is 5-methyl-N-(2-methylpropyl)-1,1-dioxo-1,2-benzothiazol-3-imine.
What is the SMILES notation for 5-methyl-N-(2-methylpropyl)-1,1-dioxo-1,2-benzothiazol-3-imine?
The canonical SMILES for 5-methyl-N-(2-methylpropyl)-1,1-dioxo-1,2-benzothiazol-3-imine is Cc1ccc2c(c1)/C(=N/CC(C)C)NS2(=O)=O.
What is the InChIKey of 5-methyl-N-(2-methylpropyl)-1,1-dioxo-1,2-benzothiazol-3-imine?
The InChIKey is IREZOEMOKOJHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-8(2)7-13-12-10-6-9(3)4-5-11(10)17(15,16)14-12/h4-6,8H,7H2,1-3H3,(H,13,14).
What are the key properties of 5-methyl-N-(2-methylpropyl)-1,1-dioxo-1,2-benzothiazol-3-imine?
5-methyl-N-(2-methylpropyl)-1,1-dioxo-1,2-benzothiazol-3-imine has a molecular weight of 252.34 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-(2-methylpropyl)-1,1-dioxo-1,2-benzothiazol-3-imine is sourced from PubChem (CID 156900809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).