ethyl 2-[2-(3,4-dimethylphenyl)-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-4-yl]acetate

C19H20N2O5S — CID 7185281

IUPACethyl 2-[2-(3,4-dimethylphenyl)-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-4-yl]acetate
SMILESCCOC(=O)CN1C(=O)N(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C19H20N2O5S/c1-4-26-18(22)12-20-16-7-5-6-8-17(16)27(24,25)21(19(20)23)15-10-9-13(2)14(3)11-15/h5-11H,4,12H2,1-3H3
InChIKeyYWVOOUHWAWYIJX-UHFFFAOYSA-N
MW388.45 g/mol
LogP3.00
Rot. Bonds4

About ethyl 2-[2-(3,4-dimethylphenyl)-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-4-yl]acetate

ethyl 2-[2-(3,4-dimethylphenyl)-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-4-yl]acetate (PubChem CID 7185281) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is ethyl 2-[2-(3,4-dimethylphenyl)-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(3,4-dimethylphenyl)-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-4-yl]acetate
PubChem CID7185281
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Nameethyl 2-[2-(3,4-dimethylphenyl)-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-4-yl]acetate
SMILESCCOC(=O)CN1C(=O)N(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C19H20N2O5S/c1-4-26-18(22)12-20-16-7-5-6-8-17(16)27(24,25)21(19(20)23)15-10-9-13(2)14(3)11-15/h5-11H,4,12H2,1-3H3
InChIKeyYWVOOUHWAWYIJX-UHFFFAOYSA-N
XLogP3.00
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3,4-dimethylphenyl)-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-4-yl]acetate?
The IUPAC name of ethyl 2-[2-(3,4-dimethylphenyl)-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-4-yl]acetate (CID 7185281) is ethyl 2-[2-(3,4-dimethylphenyl)-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(3,4-dimethylphenyl)-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-(3,4-dimethylphenyl)-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-4-yl]acetate is CCOC(=O)CN1C(=O)N(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc21.
What is the InChIKey of ethyl 2-[2-(3,4-dimethylphenyl)-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-4-yl]acetate?
The InChIKey is YWVOOUHWAWYIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5S/c1-4-26-18(22)12-20-16-7-5-6-8-17(16)27(24,25)21(19(20)23)15-10-9-13(2)14(3)11-15/h5-11H,4,12H2,1-3H3.
What are the key properties of ethyl 2-[2-(3,4-dimethylphenyl)-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-4-yl]acetate?
ethyl 2-[2-(3,4-dimethylphenyl)-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-4-yl]acetate has a molecular weight of 388.45 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3,4-dimethylphenyl)-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-4-yl]acetate is sourced from PubChem (CID 7185281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).