(E)-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)but-2-enoic acid

C11H9NO5S — CID 27369184

IUPAC(E)-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)but-2-enoic acid
SMILESO=C(O)/C=C/CN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C11H9NO5S/c13-10(14)6-3-7-12-11(15)8-4-1-2-5-9(8)18(12,16)17/h1-6H,7H2,(H,13,14)/b6-3+
InChIKeyZUTPNDGBTIEHCS-ZZXKWVIFSA-N
MW267.26 g/mol
LogP0.47
Rot. Bonds3

About (E)-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)but-2-enoic acid

(E)-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)but-2-enoic acid (PubChem CID 27369184) has the molecular formula C11H9NO5S and a molecular weight of 267.26 g/mol. Its IUPAC name is (E)-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)but-2-enoic acid
PubChem CID27369184
Molecular FormulaC11H9NO5S
Molecular Weight267.26 g/mol
Exact Mass267.02
IUPAC Name(E)-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)but-2-enoic acid
SMILESO=C(O)/C=C/CN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C11H9NO5S/c13-10(14)6-3-7-12-11(15)8-4-1-2-5-9(8)18(12,16)17/h1-6H,7H2,(H,13,14)/b6-3+
InChIKeyZUTPNDGBTIEHCS-ZZXKWVIFSA-N
XLogP0.47
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 50.47
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 (E)-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)but-2-enoic acid?
The IUPAC name of (E)-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)but-2-enoic acid (CID 27369184) is (E)-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)but-2-enoic acid.
What is the SMILES notation for (E)-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)but-2-enoic acid?
The canonical SMILES for (E)-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)but-2-enoic acid is O=C(O)/C=C/CN1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of (E)-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)but-2-enoic acid?
The InChIKey is ZUTPNDGBTIEHCS-ZZXKWVIFSA-N. The full InChI is InChI=1S/C11H9NO5S/c13-10(14)6-3-7-12-11(15)8-4-1-2-5-9(8)18(12,16)17/h1-6H,7H2,(H,13,14)/b6-3+.
What are the key properties of (E)-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)but-2-enoic acid?
(E)-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)but-2-enoic acid has a molecular weight of 267.26 g/mol, XLogP of 0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)but-2-enoic acid is sourced from PubChem (CID 27369184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).