1-(2,3-dimethyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-5-yl)ethanone

C12H16N2O3S — CID 21360562

IUPAC1-(2,3-dimethyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-5-yl)ethanone
SMILESCC(=O)N1CC(C)N(C)S(=O)(=O)c2ccccc21
InChIInChI=1S/C12H16N2O3S/c1-9-8-14(10(2)15)11-6-4-5-7-12(11)18(16,17)13(9)3/h4-7,9H,8H2,1-3H3
InChIKeyIZOUFXGBFNXRIT-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.06
Rot. Bonds

About 1-(2,3-dimethyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-5-yl)ethanone

1-(2,3-dimethyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-5-yl)ethanone (PubChem CID 21360562) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 1-(2,3-dimethyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-5-yl)ethanone.

Molecular Properties

Compound Name1-(2,3-dimethyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-5-yl)ethanone
PubChem CID21360562
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name1-(2,3-dimethyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-5-yl)ethanone
SMILESCC(=O)N1CC(C)N(C)S(=O)(=O)c2ccccc21
InChIInChI=1S/C12H16N2O3S/c1-9-8-14(10(2)15)11-6-4-5-7-12(11)18(16,17)13(9)3/h4-7,9H,8H2,1-3H3
InChIKeyIZOUFXGBFNXRIT-UHFFFAOYSA-N
XLogP1.06
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-5-yl)ethanone?
The IUPAC name of 1-(2,3-dimethyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-5-yl)ethanone (CID 21360562) is 1-(2,3-dimethyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-5-yl)ethanone.
What is the SMILES notation for 1-(2,3-dimethyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-5-yl)ethanone?
The canonical SMILES for 1-(2,3-dimethyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-5-yl)ethanone is CC(=O)N1CC(C)N(C)S(=O)(=O)c2ccccc21.
What is the InChIKey of 1-(2,3-dimethyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-5-yl)ethanone?
The InChIKey is IZOUFXGBFNXRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-9-8-14(10(2)15)11-6-4-5-7-12(11)18(16,17)13(9)3/h4-7,9H,8H2,1-3H3.
What are the key properties of 1-(2,3-dimethyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-5-yl)ethanone?
1-(2,3-dimethyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-5-yl)ethanone has a molecular weight of 268.34 g/mol, XLogP of 1.06, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-5-yl)ethanone is sourced from PubChem (CID 21360562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).