(Z)-4-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-2-ethylbut-2-enoic acid

C13H14N2O4S — CID 107342621

IUPAC(Z)-4-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-2-ethylbut-2-enoic acid
SMILESCC/C(=C/CN1C=NS(=O)(=O)c2ccccc21)C(=O)O
InChIInChI=1S/C13H14N2O4S/c1-2-10(13(16)17)7-8-15-9-14-20(18,19)12-6-4-3-5-11(12)15/h3-7,9H,2,8H2,1H3,(H,16,17)/b10-7-
InChIKeyIOJTYCWUTIZKOV-YFHOEESVSA-N
MW294.33 g/mol
LogP1.64
Rot. Bonds4

About (Z)-4-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-2-ethylbut-2-enoic acid

(Z)-4-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-2-ethylbut-2-enoic acid (PubChem CID 107342621) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is (Z)-4-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-2-ethylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-2-ethylbut-2-enoic acid
PubChem CID107342621
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name(Z)-4-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-2-ethylbut-2-enoic acid
SMILESCC/C(=C/CN1C=NS(=O)(=O)c2ccccc21)C(=O)O
InChIInChI=1S/C13H14N2O4S/c1-2-10(13(16)17)7-8-15-9-14-20(18,19)12-6-4-3-5-11(12)15/h3-7,9H,2,8H2,1H3,(H,16,17)/b10-7-
InChIKeyIOJTYCWUTIZKOV-YFHOEESVSA-N
XLogP1.64
TPSA87.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-4-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-2-ethylbut-2-enoic 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 (Z)-4-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-2-ethylbut-2-enoic acid?
The IUPAC name of (Z)-4-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-2-ethylbut-2-enoic acid (CID 107342621) is (Z)-4-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-2-ethylbut-2-enoic acid.
What is the SMILES notation for (Z)-4-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-2-ethylbut-2-enoic acid?
The canonical SMILES for (Z)-4-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-2-ethylbut-2-enoic acid is CC/C(=C/CN1C=NS(=O)(=O)c2ccccc21)C(=O)O.
What is the InChIKey of (Z)-4-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-2-ethylbut-2-enoic acid?
The InChIKey is IOJTYCWUTIZKOV-YFHOEESVSA-N. The full InChI is InChI=1S/C13H14N2O4S/c1-2-10(13(16)17)7-8-15-9-14-20(18,19)12-6-4-3-5-11(12)15/h3-7,9H,2,8H2,1H3,(H,16,17)/b10-7-.
What are the key properties of (Z)-4-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-2-ethylbut-2-enoic acid?
(Z)-4-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-2-ethylbut-2-enoic acid has a molecular weight of 294.33 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-2-ethylbut-2-enoic acid is sourced from PubChem (CID 107342621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).