(2R)-3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-2-methylpropanoic acid

C11H12N2O4S2 — CID 10968594

IUPAC(2R)-3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-2-methylpropanoic acid
SMILESC[C@@H](CSC1=NS(=O)(=O)c2ccccc2N1)C(=O)O
InChIInChI=1S/C11H12N2O4S2/c1-7(10(14)15)6-18-11-12-8-4-2-3-5-9(8)19(16,17)13-11/h2-5,7H,6H2,1H3,(H,12,13)(H,14,15)/t7-/m0/s1
InChIKeySFLTVVSABPFCBE-ZETCQYMHSA-N
MW300.36 g/mol
LogP1.61
Rot. Bonds3

About (2R)-3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-2-methylpropanoic acid

(2R)-3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-2-methylpropanoic acid (PubChem CID 10968594) has the molecular formula C11H12N2O4S2 and a molecular weight of 300.36 g/mol. Its IUPAC name is (2R)-3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2R)-3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-2-methylpropanoic acid
PubChem CID10968594
Molecular FormulaC11H12N2O4S2
Molecular Weight300.36 g/mol
Exact Mass300.02
IUPAC Name(2R)-3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-2-methylpropanoic acid
SMILESC[C@@H](CSC1=NS(=O)(=O)c2ccccc2N1)C(=O)O
InChIInChI=1S/C11H12N2O4S2/c1-7(10(14)15)6-18-11-12-8-4-2-3-5-9(8)19(16,17)13-11/h2-5,7H,6H2,1H3,(H,12,13)(H,14,15)/t7-/m0/s1
InChIKeySFLTVVSABPFCBE-ZETCQYMHSA-N
XLogP1.61
TPSA95.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-2-methylpropanoic acid?
The IUPAC name of (2R)-3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-2-methylpropanoic acid (CID 10968594) is (2R)-3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for (2R)-3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for (2R)-3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-2-methylpropanoic acid is C[C@@H](CSC1=NS(=O)(=O)c2ccccc2N1)C(=O)O.
What is the InChIKey of (2R)-3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-2-methylpropanoic acid?
The InChIKey is SFLTVVSABPFCBE-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H12N2O4S2/c1-7(10(14)15)6-18-11-12-8-4-2-3-5-9(8)19(16,17)13-11/h2-5,7H,6H2,1H3,(H,12,13)(H,14,15)/t7-/m0/s1.
What are the key properties of (2R)-3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-2-methylpropanoic acid?
(2R)-3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-2-methylpropanoic acid has a molecular weight of 300.36 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 10968594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).