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

C12H12N2O4S — CID 107342640

IUPAC(Z)-4-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-2-methylbut-2-enoic acid
SMILESC/C(=C/CN1C=NS(=O)(=O)c2ccccc21)C(=O)O
InChIInChI=1S/C12H12N2O4S/c1-9(12(15)16)6-7-14-8-13-19(17,18)11-5-3-2-4-10(11)14/h2-6,8H,7H2,1H3,(H,15,16)/b9-6-
InChIKeyYXGQZIVXFAYXRT-TWGQIWQCSA-N
MW280.31 g/mol
LogP1.25
Rot. Bonds3

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

(Z)-4-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-2-methylbut-2-enoic acid (PubChem CID 107342640) has the molecular formula C12H12N2O4S and a molecular weight of 280.31 g/mol. Its IUPAC name is (Z)-4-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-2-methylbut-2-enoic acid
PubChem CID107342640
Molecular FormulaC12H12N2O4S
Molecular Weight280.31 g/mol
Exact Mass280.05
IUPAC Name(Z)-4-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-2-methylbut-2-enoic acid
SMILESC/C(=C/CN1C=NS(=O)(=O)c2ccccc21)C(=O)O
InChIInChI=1S/C12H12N2O4S/c1-9(12(15)16)6-7-14-8-13-19(17,18)11-5-3-2-4-10(11)14/h2-6,8H,7H2,1H3,(H,15,16)/b9-6-
InChIKeyYXGQZIVXFAYXRT-TWGQIWQCSA-N
XLogP1.25
TPSA87.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-2-methylbut-2-enoic acid?
The IUPAC name of (Z)-4-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-2-methylbut-2-enoic acid (CID 107342640) is (Z)-4-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-2-methylbut-2-enoic acid.
What is the SMILES notation for (Z)-4-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-2-methylbut-2-enoic acid?
The canonical SMILES for (Z)-4-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-2-methylbut-2-enoic acid is C/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-methylbut-2-enoic acid?
The InChIKey is YXGQZIVXFAYXRT-TWGQIWQCSA-N. The full InChI is InChI=1S/C12H12N2O4S/c1-9(12(15)16)6-7-14-8-13-19(17,18)11-5-3-2-4-10(11)14/h2-6,8H,7H2,1H3,(H,15,16)/b9-6-.
What are the key properties of (Z)-4-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-2-methylbut-2-enoic acid?
(Z)-4-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-2-methylbut-2-enoic acid has a molecular weight of 280.31 g/mol, XLogP of 1.25, 3 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-methylbut-2-enoic acid is sourced from PubChem (CID 107342640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).