N-cyclohex-3-en-1-yl-1,1-dioxo-1,2-benzothiazol-3-imine

C13H14N2O2S — CID 135996452

IUPACN-cyclohex-3-en-1-yl-1,1-dioxo-1,2-benzothiazol-3-imine
SMILESO=S1(=O)N/C(=N\C2CC=CCC2)c2ccccc21
InChIInChI=1S/C13H14N2O2S/c16-18(17)12-9-5-4-8-11(12)13(15-18)14-10-6-2-1-3-7-10/h1-2,4-5,8-10H,3,6-7H2,(H,14,15)
InChIKeyGEZDDWMOFKMLMH-UHFFFAOYSA-N
MW262.33 g/mol
LogP1.83
Rot. Bonds1

About N-cyclohex-3-en-1-yl-1,1-dioxo-1,2-benzothiazol-3-imine

N-cyclohex-3-en-1-yl-1,1-dioxo-1,2-benzothiazol-3-imine (PubChem CID 135996452) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is N-cyclohex-3-en-1-yl-1,1-dioxo-1,2-benzothiazol-3-imine.

Molecular Properties

Compound NameN-cyclohex-3-en-1-yl-1,1-dioxo-1,2-benzothiazol-3-imine
PubChem CID135996452
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC NameN-cyclohex-3-en-1-yl-1,1-dioxo-1,2-benzothiazol-3-imine
SMILESO=S1(=O)N/C(=N\C2CC=CCC2)c2ccccc21
InChIInChI=1S/C13H14N2O2S/c16-18(17)12-9-5-4-8-11(12)13(15-18)14-10-6-2-1-3-7-10/h1-2,4-5,8-10H,3,6-7H2,(H,14,15)
InChIKeyGEZDDWMOFKMLMH-UHFFFAOYSA-N
XLogP1.83
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-cyclooctyl-1,1-dioxo-1,2-benzothiazol-3-imine
CID 135935028
N-(1-cyclohexylpiperidin-3-yl)-1,1-dioxo-1,2-benzothiazol-3-imine
CID 137268400
N-(cyclopropylmethyl)-1,1-dioxo-1,2-benzothiazol-3-imine
CID 135914900
1,1-dioxo-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,2-benzothiazol-3-imine
CID 137264519
2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]cyclohexyl]pyridazin-3-one
CID 137193674
1,1-dioxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2-benzothiazol-3-imine
CID 135682427
N-[(2S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,1-dioxo-1,2-benzothiazol-3-imine
CID 137264784
1,1-dioxo-N-(thian-4-ylmethyl)-1,2-benzothiazol-3-imine
CID 136966116
N-(3,3-dimethyl-1,2-dihydroinden-1-yl)-1,1-dioxo-1,2-benzothiazol-3-imine
CID 137264965
N-benzyl-1,1-dioxo-1,2-benzothiazol-3-imine
CID 135401644
1,1-dioxo-N-propyl-1,2-benzothiazol-3-imine
CID 135452609
1,1-dioxo-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]-1,2-benzothiazol-3-imine
CID 136879285

Frequently Asked Questions

What is the IUPAC name of N-cyclohex-3-en-1-yl-1,1-dioxo-1,2-benzothiazol-3-imine?
The IUPAC name of N-cyclohex-3-en-1-yl-1,1-dioxo-1,2-benzothiazol-3-imine (CID 135996452) is N-cyclohex-3-en-1-yl-1,1-dioxo-1,2-benzothiazol-3-imine.
What is the SMILES notation for N-cyclohex-3-en-1-yl-1,1-dioxo-1,2-benzothiazol-3-imine?
The canonical SMILES for N-cyclohex-3-en-1-yl-1,1-dioxo-1,2-benzothiazol-3-imine is O=S1(=O)N/C(=N\C2CC=CCC2)c2ccccc21.
What is the InChIKey of N-cyclohex-3-en-1-yl-1,1-dioxo-1,2-benzothiazol-3-imine?
The InChIKey is GEZDDWMOFKMLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c16-18(17)12-9-5-4-8-11(12)13(15-18)14-10-6-2-1-3-7-10/h1-2,4-5,8-10H,3,6-7H2,(H,14,15).
What are the key properties of N-cyclohex-3-en-1-yl-1,1-dioxo-1,2-benzothiazol-3-imine?
N-cyclohex-3-en-1-yl-1,1-dioxo-1,2-benzothiazol-3-imine has a molecular weight of 262.33 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohex-3-en-1-yl-1,1-dioxo-1,2-benzothiazol-3-imine is sourced from PubChem (CID 135996452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).