2-(1,3-dioxoisoindol-2-yl)-N-(2-oxothiolan-3-yl)acetamide

C14H12N2O4S — CID 2904820

IUPAC2-(1,3-dioxoisoindol-2-yl)-N-(2-oxothiolan-3-yl)acetamide
SMILESO=C(CN1C(=O)c2ccccc2C1=O)NC1CCSC1=O
InChIInChI=1S/C14H12N2O4S/c17-11(15-10-5-6-21-14(10)20)7-16-12(18)8-3-1-2-4-9(8)13(16)19/h1-4,10H,5-7H2,(H,15,17)
InChIKeySIHOMBUNZPZDHE-UHFFFAOYSA-N
MW304.33 g/mol
LogP0.43
Rot. Bonds3

About 2-(1,3-dioxoisoindol-2-yl)-N-(2-oxothiolan-3-yl)acetamide

2-(1,3-dioxoisoindol-2-yl)-N-(2-oxothiolan-3-yl)acetamide (PubChem CID 2904820) has the molecular formula C14H12N2O4S and a molecular weight of 304.33 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-N-(2-oxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-N-(2-oxothiolan-3-yl)acetamide
PubChem CID2904820
Molecular FormulaC14H12N2O4S
Molecular Weight304.33 g/mol
Exact Mass304.05
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-N-(2-oxothiolan-3-yl)acetamide
SMILESO=C(CN1C(=O)c2ccccc2C1=O)NC1CCSC1=O
InChIInChI=1S/C14H12N2O4S/c17-11(15-10-5-6-21-14(10)20)7-16-12(18)8-3-1-2-4-9(8)13(16)19/h1-4,10H,5-7H2,(H,15,17)
InChIKeySIHOMBUNZPZDHE-UHFFFAOYSA-N
XLogP0.43
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-(2-oxothiolan-3-yl)acetamide?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-(2-oxothiolan-3-yl)acetamide (CID 2904820) is 2-(1,3-dioxoisoindol-2-yl)-N-(2-oxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-N-(2-oxothiolan-3-yl)acetamide?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-N-(2-oxothiolan-3-yl)acetamide is O=C(CN1C(=O)c2ccccc2C1=O)NC1CCSC1=O.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-N-(2-oxothiolan-3-yl)acetamide?
The InChIKey is SIHOMBUNZPZDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4S/c17-11(15-10-5-6-21-14(10)20)7-16-12(18)8-3-1-2-4-9(8)13(16)19/h1-4,10H,5-7H2,(H,15,17).
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-N-(2-oxothiolan-3-yl)acetamide?
2-(1,3-dioxoisoindol-2-yl)-N-(2-oxothiolan-3-yl)acetamide has a molecular weight of 304.33 g/mol, XLogP of 0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-N-(2-oxothiolan-3-yl)acetamide is sourced from PubChem (CID 2904820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).