4-[1,3-dioxo-2-(1,3-thiazol-2-yl)isoindol-5-yl]sulfonylbenzoic acid

C18H10N2O6S2 — CID 2054620

IUPAC4-[1,3-dioxo-2-(1,3-thiazol-2-yl)isoindol-5-yl]sulfonylbenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(c2nccs2)C3=O)cc1
InChIInChI=1S/C18H10N2O6S2/c21-15-13-6-5-12(9-14(13)16(22)20(15)18-19-7-8-27-18)28(25,26)11-3-1-10(2-4-11)17(23)24/h1-9H,(H,23,24)
InChIKeySKWFGUIPBHXMDE-UHFFFAOYSA-N
MW414.42 g/mol
LogP2.47
Rot. Bonds4

About 4-[1,3-dioxo-2-(1,3-thiazol-2-yl)isoindol-5-yl]sulfonylbenzoic acid

4-[1,3-dioxo-2-(1,3-thiazol-2-yl)isoindol-5-yl]sulfonylbenzoic acid (PubChem CID 2054620) has the molecular formula C18H10N2O6S2 and a molecular weight of 414.42 g/mol. Its IUPAC name is 4-[1,3-dioxo-2-(1,3-thiazol-2-yl)isoindol-5-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name4-[1,3-dioxo-2-(1,3-thiazol-2-yl)isoindol-5-yl]sulfonylbenzoic acid
PubChem CID2054620
Molecular FormulaC18H10N2O6S2
Molecular Weight414.42 g/mol
Exact Mass414.00
IUPAC Name4-[1,3-dioxo-2-(1,3-thiazol-2-yl)isoindol-5-yl]sulfonylbenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(c2nccs2)C3=O)cc1
InChIInChI=1S/C18H10N2O6S2/c21-15-13-6-5-12(9-14(13)16(22)20(15)18-19-7-8-27-18)28(25,26)11-3-1-10(2-4-11)17(23)24/h1-9H,(H,23,24)
InChIKeySKWFGUIPBHXMDE-UHFFFAOYSA-N
XLogP2.47
TPSA121.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[1,3-dioxo-2-(1,3-thiazol-2-yl)isoindol-5-yl]sulfonylbenzoic 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 4-[1,3-dioxo-2-(1,3-thiazol-2-yl)isoindol-5-yl]sulfonylbenzoic acid?
The IUPAC name of 4-[1,3-dioxo-2-(1,3-thiazol-2-yl)isoindol-5-yl]sulfonylbenzoic acid (CID 2054620) is 4-[1,3-dioxo-2-(1,3-thiazol-2-yl)isoindol-5-yl]sulfonylbenzoic acid.
What is the SMILES notation for 4-[1,3-dioxo-2-(1,3-thiazol-2-yl)isoindol-5-yl]sulfonylbenzoic acid?
The canonical SMILES for 4-[1,3-dioxo-2-(1,3-thiazol-2-yl)isoindol-5-yl]sulfonylbenzoic acid is O=C(O)c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(c2nccs2)C3=O)cc1.
What is the InChIKey of 4-[1,3-dioxo-2-(1,3-thiazol-2-yl)isoindol-5-yl]sulfonylbenzoic acid?
The InChIKey is SKWFGUIPBHXMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10N2O6S2/c21-15-13-6-5-12(9-14(13)16(22)20(15)18-19-7-8-27-18)28(25,26)11-3-1-10(2-4-11)17(23)24/h1-9H,(H,23,24).
What are the key properties of 4-[1,3-dioxo-2-(1,3-thiazol-2-yl)isoindol-5-yl]sulfonylbenzoic acid?
4-[1,3-dioxo-2-(1,3-thiazol-2-yl)isoindol-5-yl]sulfonylbenzoic acid has a molecular weight of 414.42 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,3-dioxo-2-(1,3-thiazol-2-yl)isoindol-5-yl]sulfonylbenzoic acid is sourced from PubChem (CID 2054620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).