1,1-dioxo-N-propyl-1,2-benzothiazol-3-imine

C10H12N2O2S — CID 135452609

IUPAC1,1-dioxo-N-propyl-1,2-benzothiazol-3-imine
SMILESCCC/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C10H12N2O2S/c1-2-7-11-10-8-5-3-4-6-9(8)15(13,14)12-10/h3-6H,2,7H2,1H3,(H,11,12)
InChIKeyRXNKKWDYUAOLIW-UHFFFAOYSA-N
MW224.28 g/mol
LogP1.14
Rot. Bonds2

About 1,1-dioxo-N-propyl-1,2-benzothiazol-3-imine

1,1-dioxo-N-propyl-1,2-benzothiazol-3-imine (PubChem CID 135452609) has the molecular formula C10H12N2O2S and a molecular weight of 224.28 g/mol. Its IUPAC name is 1,1-dioxo-N-propyl-1,2-benzothiazol-3-imine.

Molecular Properties

Compound Name1,1-dioxo-N-propyl-1,2-benzothiazol-3-imine
PubChem CID135452609
Molecular FormulaC10H12N2O2S
Molecular Weight224.28 g/mol
Exact Mass224.06
IUPAC Name1,1-dioxo-N-propyl-1,2-benzothiazol-3-imine
SMILESCCC/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C10H12N2O2S/c1-2-7-11-10-8-5-3-4-6-9(8)15(13,14)12-10/h3-6H,2,7H2,1H3,(H,11,12)
InChIKeyRXNKKWDYUAOLIW-UHFFFAOYSA-N
XLogP1.14
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.14
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

N-benzyl-1,1-dioxo-1,2-benzothiazol-3-imine
CID 135401644
N-[2-(benzenesulfonyl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine
CID 137262358
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 2-methylpropanoate
CID 135404021
1,1-dioxo-N-pentan-2-yl-1,2-benzothiazol-3-imine
CID 135907448
2-[[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]methyl]-2-ethylbutan-1-ol
CID 136713679
N-[3-(2-methylpropoxy)propyl]-1,1-dioxo-1,2-benzothiazol-3-imine
CID 136818972
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-propan-2-ylpropanamide
CID 135728938
N-(cyclopropylmethyl)-1,1-dioxo-1,2-benzothiazol-3-imine
CID 135914900
[(2S)-1-amino-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135714229
N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-2-methylpropanamide
CID 137258089
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-prop-2-ynylpropanamide
CID 135549192
N-[2-(2,2-difluoroethoxy)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine
CID 136886325

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-propyl-1,2-benzothiazol-3-imine?
The IUPAC name of 1,1-dioxo-N-propyl-1,2-benzothiazol-3-imine (CID 135452609) is 1,1-dioxo-N-propyl-1,2-benzothiazol-3-imine.
What is the SMILES notation for 1,1-dioxo-N-propyl-1,2-benzothiazol-3-imine?
The canonical SMILES for 1,1-dioxo-N-propyl-1,2-benzothiazol-3-imine is CCC/N=C1\NS(=O)(=O)c2ccccc21.
What is the InChIKey of 1,1-dioxo-N-propyl-1,2-benzothiazol-3-imine?
The InChIKey is RXNKKWDYUAOLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2S/c1-2-7-11-10-8-5-3-4-6-9(8)15(13,14)12-10/h3-6H,2,7H2,1H3,(H,11,12).
What are the key properties of 1,1-dioxo-N-propyl-1,2-benzothiazol-3-imine?
1,1-dioxo-N-propyl-1,2-benzothiazol-3-imine has a molecular weight of 224.28 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-propyl-1,2-benzothiazol-3-imine is sourced from PubChem (CID 135452609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).