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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Related Compounds

2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione
CID 3381295
2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione
CID 7898068
2-(ethylsulfanylmethyl)isoindole-1,3-dione
CID 13458998
2-(naphthalen-2-ylsulfanylmethyl)isoindole-1,3-dione
CID 2500697
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione
CID 3995818
2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanylmethyl]isoindole-1,3-dione
CID 7995267
2-[(4-hydroxynaphthalen-1-yl)sulfanylmethyl]isoindole-1,3-dione
CID 130649551
2-(1,3-dithiolan-2-ylmethyl)isoindole-1,3-dione
CID 135060706
2-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)isoindole-1,3-dione
CID 18123811
2-[(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]isoindole-1,3-dione
CID 7428081
2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]isoindole-1,3-dione
CID 3959221
2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione
CID 7459288

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).