2-[[2-(3-chlorophenyl)-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-6-yl]oxy]acetic acid

C16H13ClN2O6S — CID 70417136

IUPAC2-[[2-(3-chlorophenyl)-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-6-yl]oxy]acetic acid
SMILESCN1C(=O)N(c2cccc(Cl)c2)S(=O)(=O)c2ccc(OCC(=O)O)cc21
InChIInChI=1S/C16H13ClN2O6S/c1-18-13-8-12(25-9-15(20)21)5-6-14(13)26(23,24)19(16(18)22)11-4-2-3-10(17)7-11/h2-8H,9H2,1H3,(H,20,21)
InChIKeyUNMUBTXZJNUOOV-UHFFFAOYSA-N
MW396.81 g/mol
LogP2.57
Rot. Bonds4

About 2-[[2-(3-chlorophenyl)-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-6-yl]oxy]acetic acid

2-[[2-(3-chlorophenyl)-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-6-yl]oxy]acetic acid (PubChem CID 70417136) has the molecular formula C16H13ClN2O6S and a molecular weight of 396.81 g/mol. Its IUPAC name is 2-[[2-(3-chlorophenyl)-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-6-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[2-(3-chlorophenyl)-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-6-yl]oxy]acetic acid
PubChem CID70417136
Molecular FormulaC16H13ClN2O6S
Molecular Weight396.81 g/mol
Exact Mass396.02
IUPAC Name2-[[2-(3-chlorophenyl)-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-6-yl]oxy]acetic acid
SMILESCN1C(=O)N(c2cccc(Cl)c2)S(=O)(=O)c2ccc(OCC(=O)O)cc21
InChIInChI=1S/C16H13ClN2O6S/c1-18-13-8-12(25-9-15(20)21)5-6-14(13)26(23,24)19(16(18)22)11-4-2-3-10(17)7-11/h2-8H,9H2,1H3,(H,20,21)
InChIKeyUNMUBTXZJNUOOV-UHFFFAOYSA-N
XLogP2.57
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.81
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chlorophenyl)-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-6-yl]oxy]acetic acid?
The IUPAC name of 2-[[2-(3-chlorophenyl)-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-6-yl]oxy]acetic acid (CID 70417136) is 2-[[2-(3-chlorophenyl)-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-6-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[2-(3-chlorophenyl)-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-6-yl]oxy]acetic acid?
The canonical SMILES for 2-[[2-(3-chlorophenyl)-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-6-yl]oxy]acetic acid is CN1C(=O)N(c2cccc(Cl)c2)S(=O)(=O)c2ccc(OCC(=O)O)cc21.
What is the InChIKey of 2-[[2-(3-chlorophenyl)-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-6-yl]oxy]acetic acid?
The InChIKey is UNMUBTXZJNUOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O6S/c1-18-13-8-12(25-9-15(20)21)5-6-14(13)26(23,24)19(16(18)22)11-4-2-3-10(17)7-11/h2-8H,9H2,1H3,(H,20,21).
What are the key properties of 2-[[2-(3-chlorophenyl)-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-6-yl]oxy]acetic acid?
2-[[2-(3-chlorophenyl)-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-6-yl]oxy]acetic acid has a molecular weight of 396.81 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-chlorophenyl)-4-methyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-6-yl]oxy]acetic acid is sourced from PubChem (CID 70417136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).