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

C18H10N2O4S — CID 5336360

IUPAC1,3-dioxo-2-(2-phenyl-1,3-thiazol-5-yl)isoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(c1cnc(-c3ccccc3)s1)C2=O
InChIInChI=1S/C18H10N2O4S/c21-16-12-7-6-11(18(23)24)8-13(12)17(22)20(16)14-9-19-15(25-14)10-4-2-1-3-5-10/h1-9H,(H,23,24)
InChIKeyAKMXVINHUNFZFW-UHFFFAOYSA-N
MW350.36 g/mol
LogP3.31
Rot. Bonds3

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

1,3-dioxo-2-(2-phenyl-1,3-thiazol-5-yl)isoindole-5-carboxylic acid (PubChem CID 5336360) has the molecular formula C18H10N2O4S and a molecular weight of 350.36 g/mol. Its IUPAC name is 1,3-dioxo-2-(2-phenyl-1,3-thiazol-5-yl)isoindole-5-carboxylic acid.

Molecular Properties

Compound Name1,3-dioxo-2-(2-phenyl-1,3-thiazol-5-yl)isoindole-5-carboxylic acid
PubChem CID5336360
Molecular FormulaC18H10N2O4S
Molecular Weight350.36 g/mol
Exact Mass350.04
IUPAC Name1,3-dioxo-2-(2-phenyl-1,3-thiazol-5-yl)isoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(c1cnc(-c3ccccc3)s1)C2=O
InChIInChI=1S/C18H10N2O4S/c21-16-12-7-6-11(18(23)24)8-13(12)17(22)20(16)14-9-19-15(25-14)10-4-2-1-3-5-10/h1-9H,(H,23,24)
InChIKeyAKMXVINHUNFZFW-UHFFFAOYSA-N
XLogP3.31
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dioxo-2-(2-phenyl-1,3-thiazol-5-yl)isoindole-5-carboxylic acid?
The IUPAC name of 1,3-dioxo-2-(2-phenyl-1,3-thiazol-5-yl)isoindole-5-carboxylic acid (CID 5336360) is 1,3-dioxo-2-(2-phenyl-1,3-thiazol-5-yl)isoindole-5-carboxylic acid.
What is the SMILES notation for 1,3-dioxo-2-(2-phenyl-1,3-thiazol-5-yl)isoindole-5-carboxylic acid?
The canonical SMILES for 1,3-dioxo-2-(2-phenyl-1,3-thiazol-5-yl)isoindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)C(=O)N(c1cnc(-c3ccccc3)s1)C2=O.
What is the InChIKey of 1,3-dioxo-2-(2-phenyl-1,3-thiazol-5-yl)isoindole-5-carboxylic acid?
The InChIKey is AKMXVINHUNFZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10N2O4S/c21-16-12-7-6-11(18(23)24)8-13(12)17(22)20(16)14-9-19-15(25-14)10-4-2-1-3-5-10/h1-9H,(H,23,24).
What are the key properties of 1,3-dioxo-2-(2-phenyl-1,3-thiazol-5-yl)isoindole-5-carboxylic acid?
1,3-dioxo-2-(2-phenyl-1,3-thiazol-5-yl)isoindole-5-carboxylic acid has a molecular weight of 350.36 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxo-2-(2-phenyl-1,3-thiazol-5-yl)isoindole-5-carboxylic acid is sourced from PubChem (CID 5336360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).