2-[(7-ethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]butanoic acid

C13H16N2O4S2 — CID 82213645

IUPAC2-[(7-ethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]butanoic acid
SMILESCCc1ccc2c(c1)S(=O)(=O)N=C(SC(CC)C(=O)O)N2
InChIInChI=1S/C13H16N2O4S2/c1-3-8-5-6-9-11(7-8)21(18,19)15-13(14-9)20-10(4-2)12(16)17/h5-7,10H,3-4H2,1-2H3,(H,14,15)(H,16,17)
InChIKeySZBVYBPIGHDPLY-UHFFFAOYSA-N
MW328.42 g/mol
LogP2.32
Rot. Bonds4

About 2-[(7-ethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]butanoic acid

2-[(7-ethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]butanoic acid (PubChem CID 82213645) has the molecular formula C13H16N2O4S2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 2-[(7-ethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]butanoic acid.

Molecular Properties

Compound Name2-[(7-ethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]butanoic acid
PubChem CID82213645
Molecular FormulaC13H16N2O4S2
Molecular Weight328.42 g/mol
Exact Mass328.06
IUPAC Name2-[(7-ethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]butanoic acid
SMILESCCc1ccc2c(c1)S(=O)(=O)N=C(SC(CC)C(=O)O)N2
InChIInChI=1S/C13H16N2O4S2/c1-3-8-5-6-9-11(7-8)21(18,19)15-13(14-9)20-10(4-2)12(16)17/h5-7,10H,3-4H2,1-2H3,(H,14,15)(H,16,17)
InChIKeySZBVYBPIGHDPLY-UHFFFAOYSA-N
XLogP2.32
TPSA95.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(7-ethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]butanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

7-ethyl-3-ethylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 82213720
7-ethyl-3-(3-methylbutylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 94948248
methyl 2-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]butanoate
CID 16803425
7-ethyl-3-(methoxymethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 82213756
7-tert-butyl-3-propan-2-ylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 94948232
(2R)-3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-2-methylpropanoic acid
CID 10968594
7-ethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-3-thione
CID 82213862
3-butylsulfanyl-7-methoxy-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 82213681
7-chloro-3-ethyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 23274161
(2R)-2-phenylsulfanylbutanoic acid
CID 10058517
3-(4,4-diphenylbutanoyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-carboxylic acid
CID 163885959
N-(4-acetamidophenyl)-2-[(7-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide
CID 18580022

Frequently Asked Questions

What is the IUPAC name of 2-[(7-ethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]butanoic acid?
The IUPAC name of 2-[(7-ethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]butanoic acid (CID 82213645) is 2-[(7-ethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]butanoic acid.
What is the SMILES notation for 2-[(7-ethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]butanoic acid?
The canonical SMILES for 2-[(7-ethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]butanoic acid is CCc1ccc2c(c1)S(=O)(=O)N=C(SC(CC)C(=O)O)N2.
What is the InChIKey of 2-[(7-ethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]butanoic acid?
The InChIKey is SZBVYBPIGHDPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S2/c1-3-8-5-6-9-11(7-8)21(18,19)15-13(14-9)20-10(4-2)12(16)17/h5-7,10H,3-4H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-[(7-ethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]butanoic acid?
2-[(7-ethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]butanoic acid has a molecular weight of 328.42 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-ethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]butanoic acid is sourced from PubChem (CID 82213645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).