1-(4-chlorophenyl)-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)pyrrolidine-2,5-dione

C13H11ClN2O2S2 — CID 3127100

IUPAC1-(4-chlorophenyl)-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)pyrrolidine-2,5-dione
SMILESO=C1CC(SC2=NCCS2)C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C13H11ClN2O2S2/c14-8-1-3-9(4-2-8)16-11(17)7-10(12(16)18)20-13-15-5-6-19-13/h1-4,10H,5-7H2
InChIKeyYCBUCEAHVPSHKO-UHFFFAOYSA-N
MW326.83 g/mol
LogP2.81
Rot. Bonds2

About 1-(4-chlorophenyl)-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)pyrrolidine-2,5-dione

1-(4-chlorophenyl)-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)pyrrolidine-2,5-dione (PubChem CID 3127100) has the molecular formula C13H11ClN2O2S2 and a molecular weight of 326.83 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)pyrrolidine-2,5-dione
PubChem CID3127100
Molecular FormulaC13H11ClN2O2S2
Molecular Weight326.83 g/mol
Exact Mass326.00
IUPAC Name1-(4-chlorophenyl)-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)pyrrolidine-2,5-dione
SMILESO=C1CC(SC2=NCCS2)C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C13H11ClN2O2S2/c14-8-1-3-9(4-2-8)16-11(17)7-10(12(16)18)20-13-15-5-6-19-13/h1-4,10H,5-7H2
InChIKeyYCBUCEAHVPSHKO-UHFFFAOYSA-N
XLogP2.81
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.83
LogP ≤ 52.81
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

Rhodanine, 3-(p-chlorophenyl)-5-methyl-
CID 22343
N-(p-Chlorophenyl)succinimide
CID 81369
N-(4-chlorophenyl)-2-(3-oxo-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-2-yl)acetamide
CID 2937826
3-(2-Amino-ethylsulfanyl)-1-(3,4-dichloro-phenyl)-pyrrolidine-2,5-dione
CID 17385934
3-(4-Chlorophenyl)-1,3-thiazolidin-4-one
CID 1475313
Rhodanine, 3-(p-chlorophenyl)-5-ethyl-
CID 97727
1-[4-(4-Chlorophenyl)piperazin-1-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)ethanone
CID 2952012
{[1-(4-Chlorophenyl)-2,5-dioxopyrrolidin-3-YL]thio}acetic acid
CID 2827715
Rhodanine, 3-(p-chlorophenyl)-5-propyl-
CID 97729
1-(2,3-Dichlorophenyl)-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)pyrrolidine-2,5-dione
CID 4518557
N-(4-chlorophenyl)-2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetamide
CID 2887645
N-(4-chlorophenyl)-2-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)acetamide
CID 3561502

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)pyrrolidine-2,5-dione?
The IUPAC name of 1-(4-chlorophenyl)-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)pyrrolidine-2,5-dione (CID 3127100) is 1-(4-chlorophenyl)-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)pyrrolidine-2,5-dione?
The canonical SMILES for 1-(4-chlorophenyl)-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)pyrrolidine-2,5-dione is O=C1CC(SC2=NCCS2)C(=O)N1c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)pyrrolidine-2,5-dione?
The InChIKey is YCBUCEAHVPSHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O2S2/c14-8-1-3-9(4-2-8)16-11(17)7-10(12(16)18)20-13-15-5-6-19-13/h1-4,10H,5-7H2.
What are the key properties of 1-(4-chlorophenyl)-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)pyrrolidine-2,5-dione?
1-(4-chlorophenyl)-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)pyrrolidine-2,5-dione has a molecular weight of 326.83 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 3127100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).