6,8-dichloro-1,1-dioxo-2-phenacyl-3,4-dihydro-1λ6,2,4-benzothiadiazine-3-carboxylic acid

C16H12Cl2N2O5S — CID 67811506

IUPAC6,8-dichloro-1,1-dioxo-2-phenacyl-3,4-dihydro-1λ6,2,4-benzothiadiazine-3-carboxylic acid
SMILESO=C(CN1C(C(=O)O)Nc2cc(Cl)cc(Cl)c2S1(=O)=O)c1ccccc1
InChIInChI=1S/C16H12Cl2N2O5S/c17-10-6-11(18)14-12(7-10)19-15(16(22)23)20(26(14,24)25)8-13(21)9-4-2-1-3-5-9/h1-7,15,19H,8H2,(H,22,23)
InChIKeyPCUYYVYTLLLLBN-UHFFFAOYSA-N
MW415.25 g/mol
LogP2.70
Rot. Bonds4

About 6,8-dichloro-1,1-dioxo-2-phenacyl-3,4-dihydro-1λ6,2,4-benzothiadiazine-3-carboxylic acid

6,8-dichloro-1,1-dioxo-2-phenacyl-3,4-dihydro-1λ6,2,4-benzothiadiazine-3-carboxylic acid (PubChem CID 67811506) has the molecular formula C16H12Cl2N2O5S and a molecular weight of 415.25 g/mol. Its IUPAC name is 6,8-dichloro-1,1-dioxo-2-phenacyl-3,4-dihydro-1λ6,2,4-benzothiadiazine-3-carboxylic acid.

Molecular Properties

Compound Name6,8-dichloro-1,1-dioxo-2-phenacyl-3,4-dihydro-1λ6,2,4-benzothiadiazine-3-carboxylic acid
PubChem CID67811506
Molecular FormulaC16H12Cl2N2O5S
Molecular Weight415.25 g/mol
Exact Mass413.98
IUPAC Name6,8-dichloro-1,1-dioxo-2-phenacyl-3,4-dihydro-1λ6,2,4-benzothiadiazine-3-carboxylic acid
SMILESO=C(CN1C(C(=O)O)Nc2cc(Cl)cc(Cl)c2S1(=O)=O)c1ccccc1
InChIInChI=1S/C16H12Cl2N2O5S/c17-10-6-11(18)14-12(7-10)19-15(16(22)23)20(26(14,24)25)8-13(21)9-4-2-1-3-5-9/h1-7,15,19H,8H2,(H,22,23)
InChIKeyPCUYYVYTLLLLBN-UHFFFAOYSA-N
XLogP2.70
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.25
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6,8-dichloro-1,1-dioxo-2-phenacyl-3,4-dihydro-1λ6,2,4-benzothiadiazine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-1,1-dioxo-2-phenacyl-3,4-dihydro-1λ6,2,4-benzothiadiazine-3-carboxylic acid?
The IUPAC name of 6,8-dichloro-1,1-dioxo-2-phenacyl-3,4-dihydro-1λ6,2,4-benzothiadiazine-3-carboxylic acid (CID 67811506) is 6,8-dichloro-1,1-dioxo-2-phenacyl-3,4-dihydro-1λ6,2,4-benzothiadiazine-3-carboxylic acid.
What is the SMILES notation for 6,8-dichloro-1,1-dioxo-2-phenacyl-3,4-dihydro-1λ6,2,4-benzothiadiazine-3-carboxylic acid?
The canonical SMILES for 6,8-dichloro-1,1-dioxo-2-phenacyl-3,4-dihydro-1λ6,2,4-benzothiadiazine-3-carboxylic acid is O=C(CN1C(C(=O)O)Nc2cc(Cl)cc(Cl)c2S1(=O)=O)c1ccccc1.
What is the InChIKey of 6,8-dichloro-1,1-dioxo-2-phenacyl-3,4-dihydro-1λ6,2,4-benzothiadiazine-3-carboxylic acid?
The InChIKey is PCUYYVYTLLLLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2O5S/c17-10-6-11(18)14-12(7-10)19-15(16(22)23)20(26(14,24)25)8-13(21)9-4-2-1-3-5-9/h1-7,15,19H,8H2,(H,22,23).
What are the key properties of 6,8-dichloro-1,1-dioxo-2-phenacyl-3,4-dihydro-1λ6,2,4-benzothiadiazine-3-carboxylic acid?
6,8-dichloro-1,1-dioxo-2-phenacyl-3,4-dihydro-1λ6,2,4-benzothiadiazine-3-carboxylic acid has a molecular weight of 415.25 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-1,1-dioxo-2-phenacyl-3,4-dihydro-1λ6,2,4-benzothiadiazine-3-carboxylic acid is sourced from PubChem (CID 67811506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).