1,3-dioxo-2-(1,3-thiazol-2-yl)isoindole-5-carboxylic acid

C12H6N2O4S — CID 747663

IUPAC1,3-dioxo-2-(1,3-thiazol-2-yl)isoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(c1nccs1)C2=O
InChIInChI=1S/C12H6N2O4S/c15-9-7-2-1-6(11(17)18)5-8(7)10(16)14(9)12-13-3-4-19-12/h1-5H,(H,17,18)
InChIKeyFEBGJFDHHPHOII-UHFFFAOYSA-N
MW274.26 g/mol
LogP1.64
Rot. Bonds2

About 1,3-dioxo-2-(1,3-thiazol-2-yl)isoindole-5-carboxylic acid

1,3-dioxo-2-(1,3-thiazol-2-yl)isoindole-5-carboxylic acid (PubChem CID 747663) has the molecular formula C12H6N2O4S and a molecular weight of 274.26 g/mol. Its IUPAC name is 1,3-dioxo-2-(1,3-thiazol-2-yl)isoindole-5-carboxylic acid.

Molecular Properties

Compound Name1,3-dioxo-2-(1,3-thiazol-2-yl)isoindole-5-carboxylic acid
PubChem CID747663
Molecular FormulaC12H6N2O4S
Molecular Weight274.26 g/mol
Exact Mass274.00
IUPAC Name1,3-dioxo-2-(1,3-thiazol-2-yl)isoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(c1nccs1)C2=O
InChIInChI=1S/C12H6N2O4S/c15-9-7-2-1-6(11(17)18)5-8(7)10(16)14(9)12-13-3-4-19-12/h1-5H,(H,17,18)
InChIKeyFEBGJFDHHPHOII-UHFFFAOYSA-N
XLogP1.64
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.26
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3-dioxo-2-propyl-N-1,3-thiazol-2-yl-5-isoindolinecarboxamide
CID 888554
2-ethyl-1,3-dioxo-N-1,3-thiazol-2-yl-5-isoindolinecarboxamide
CID 2200051
2-(1,3-Thiazol-2-ylcarbamoyl)benzoic acid
CID 315800
2-methyl-1,3-dioxo-N-(1,3-thiazol-2-yl)isoindole-5-carboxamide
CID 893403
4-Methyl-2-(1,3-thiazol-2-yl)isoindole-1,3-dione
CID 53392602
4-Methyl-N-(2-thiazolyl)phthalimide
CID 576299
3-({[1,3-dioxo-2-(1,3-thiazol-2-yl)-2,3-dihydro-1H-isoindol-5-yl]carbonyl}amino)benzoic acid
CID 2835789
4-{[1,3-dioxo-2-(1,3-thiazol-2-yl)-2,3-dihydro-1H-isoindol-5-yl]sulfonyl}benzoic acid
CID 2054620
2-(5-nitro-1,3-thiazol-2-yl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 2866912
5-Methyl-2-(1,3-thiazol-2-ylcarbamoyl)benzoic acid
CID 177641329
3-(1,3-Thiazol-2-ylcarbamoyl)naphthalene-2-carboxylic acid
CID 177645705
1,3-Dioxo-2-(2-phenyl-1,3-thiazol-5-yl)-5-isoindolinecarboxylic acid
CID 5336360

Frequently Asked Questions

What is the IUPAC name of 1,3-dioxo-2-(1,3-thiazol-2-yl)isoindole-5-carboxylic acid?
The IUPAC name of 1,3-dioxo-2-(1,3-thiazol-2-yl)isoindole-5-carboxylic acid (CID 747663) is 1,3-dioxo-2-(1,3-thiazol-2-yl)isoindole-5-carboxylic acid.
What is the SMILES notation for 1,3-dioxo-2-(1,3-thiazol-2-yl)isoindole-5-carboxylic acid?
The canonical SMILES for 1,3-dioxo-2-(1,3-thiazol-2-yl)isoindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)C(=O)N(c1nccs1)C2=O.
What is the InChIKey of 1,3-dioxo-2-(1,3-thiazol-2-yl)isoindole-5-carboxylic acid?
The InChIKey is FEBGJFDHHPHOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6N2O4S/c15-9-7-2-1-6(11(17)18)5-8(7)10(16)14(9)12-13-3-4-19-12/h1-5H,(H,17,18).
What are the key properties of 1,3-dioxo-2-(1,3-thiazol-2-yl)isoindole-5-carboxylic acid?
1,3-dioxo-2-(1,3-thiazol-2-yl)isoindole-5-carboxylic acid has a molecular weight of 274.26 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxo-2-(1,3-thiazol-2-yl)isoindole-5-carboxylic acid is sourced from PubChem (CID 747663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).