2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)isoindole-1,3-dione

C12H10N2O2S2 — CID 766887

IUPAC2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CSC1=NCCS1
InChIInChI=1S/C12H10N2O2S2/c15-10-8-3-1-2-4-9(8)11(16)14(10)7-18-12-13-5-6-17-12/h1-4H,5-7H2
InChIKeyWRGCPGAKRKBRFF-UHFFFAOYSA-N
MW278.36 g/mol
LogP2.08
Rot. Bonds2

About 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)isoindole-1,3-dione

2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)isoindole-1,3-dione (PubChem CID 766887) has the molecular formula C12H10N2O2S2 and a molecular weight of 278.36 g/mol. Its IUPAC name is 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)isoindole-1,3-dione
PubChem CID766887
Molecular FormulaC12H10N2O2S2
Molecular Weight278.36 g/mol
Exact Mass278.02
IUPAC Name2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CSC1=NCCS1
InChIInChI=1S/C12H10N2O2S2/c15-10-8-3-1-2-4-9(8)11(16)14(10)7-18-12-13-5-6-17-12/h1-4H,5-7H2
InChIKeyWRGCPGAKRKBRFF-UHFFFAOYSA-N
XLogP2.08
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 52.08
H-Bond Donors ≤ 50
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 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)isoindole-1,3-dione?
The IUPAC name of 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)isoindole-1,3-dione (CID 766887) is 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)isoindole-1,3-dione?
The canonical SMILES for 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CSC1=NCCS1.
What is the InChIKey of 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)isoindole-1,3-dione?
The InChIKey is WRGCPGAKRKBRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2S2/c15-10-8-3-1-2-4-9(8)11(16)14(10)7-18-12-13-5-6-17-12/h1-4H,5-7H2.
What are the key properties of 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)isoindole-1,3-dione?
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)isoindole-1,3-dione has a molecular weight of 278.36 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)isoindole-1,3-dione is sourced from PubChem (CID 766887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).