3,4-bis(ethenyl)-2-azabicyclo[4.1.0]hepta-2,4-diene;2,2-dimethyl-1,4-benzothiazine;ethane

C22H28N2S — CID 145172529

IUPAC3,4-bis(ethenyl)-2-azabicyclo[4.1.0]hepta-2,4-diene;2,2-dimethyl-1,4-benzothiazine;ethane
SMILESC=CC1=CC2CC2N=C1C=C.CC.CC1(C)C=Nc2ccccc2S1
InChIInChI=1S/C10H11NS.C10H11N.C2H6/c1-10(2)7-11-8-5-3-4-6-9(8)12-10;1-3-7-5-8-6-10(8)11-9(7)4-2;1-2/h3-7H,1-2H3;3-5,8,10H,1-2,6H2;1-2H3
InChIKeySNSXUJHJYZTXRE-UHFFFAOYSA-N
MW352.55 g/mol
LogP6.43
Rot. Bonds2

About 3,4-bis(ethenyl)-2-azabicyclo[4.1.0]hepta-2,4-diene;2,2-dimethyl-1,4-benzothiazine;ethane

3,4-bis(ethenyl)-2-azabicyclo[4.1.0]hepta-2,4-diene;2,2-dimethyl-1,4-benzothiazine;ethane (PubChem CID 145172529) has the molecular formula C22H28N2S and a molecular weight of 352.55 g/mol. Its IUPAC name is 3,4-bis(ethenyl)-2-azabicyclo[4.1.0]hepta-2,4-diene;2,2-dimethyl-1,4-benzothiazine;ethane.

Molecular Properties

Compound Name3,4-bis(ethenyl)-2-azabicyclo[4.1.0]hepta-2,4-diene;2,2-dimethyl-1,4-benzothiazine;ethane
PubChem CID145172529
Molecular FormulaC22H28N2S
Molecular Weight352.55 g/mol
Exact Mass352.20
IUPAC Name3,4-bis(ethenyl)-2-azabicyclo[4.1.0]hepta-2,4-diene;2,2-dimethyl-1,4-benzothiazine;ethane
SMILESC=CC1=CC2CC2N=C1C=C.CC.CC1(C)C=Nc2ccccc2S1
InChIInChI=1S/C10H11NS.C10H11N.C2H6/c1-10(2)7-11-8-5-3-4-6-9(8)12-10;1-3-7-5-8-6-10(8)11-9(7)4-2;1-2/h3-7H,1-2H3;3-5,8,10H,1-2,6H2;1-2H3
InChIKeySNSXUJHJYZTXRE-UHFFFAOYSA-N
XLogP6.43
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.55
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(ethenyl)-2-azabicyclo[4.1.0]hepta-2,4-diene;2,2-dimethyl-1,4-benzothiazine;ethane?
The IUPAC name of 3,4-bis(ethenyl)-2-azabicyclo[4.1.0]hepta-2,4-diene;2,2-dimethyl-1,4-benzothiazine;ethane (CID 145172529) is 3,4-bis(ethenyl)-2-azabicyclo[4.1.0]hepta-2,4-diene;2,2-dimethyl-1,4-benzothiazine;ethane.
What is the SMILES notation for 3,4-bis(ethenyl)-2-azabicyclo[4.1.0]hepta-2,4-diene;2,2-dimethyl-1,4-benzothiazine;ethane?
The canonical SMILES for 3,4-bis(ethenyl)-2-azabicyclo[4.1.0]hepta-2,4-diene;2,2-dimethyl-1,4-benzothiazine;ethane is C=CC1=CC2CC2N=C1C=C.CC.CC1(C)C=Nc2ccccc2S1.
What is the InChIKey of 3,4-bis(ethenyl)-2-azabicyclo[4.1.0]hepta-2,4-diene;2,2-dimethyl-1,4-benzothiazine;ethane?
The InChIKey is SNSXUJHJYZTXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NS.C10H11N.C2H6/c1-10(2)7-11-8-5-3-4-6-9(8)12-10;1-3-7-5-8-6-10(8)11-9(7)4-2;1-2/h3-7H,1-2H3;3-5,8,10H,1-2,6H2;1-2H3.
What are the key properties of 3,4-bis(ethenyl)-2-azabicyclo[4.1.0]hepta-2,4-diene;2,2-dimethyl-1,4-benzothiazine;ethane?
3,4-bis(ethenyl)-2-azabicyclo[4.1.0]hepta-2,4-diene;2,2-dimethyl-1,4-benzothiazine;ethane has a molecular weight of 352.55 g/mol, XLogP of 6.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(ethenyl)-2-azabicyclo[4.1.0]hepta-2,4-diene;2,2-dimethyl-1,4-benzothiazine;ethane is sourced from PubChem (CID 145172529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).