1-(3-methylphenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrrolidine-2,5-dione

C14H13N3O2S2 — CID 2916046

IUPAC1-(3-methylphenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrrolidine-2,5-dione
SMILESCc1cccc(N2C(=O)CC(Sc3nnc(C)s3)C2=O)c1
InChIInChI=1S/C14H13N3O2S2/c1-8-4-3-5-10(6-8)17-12(18)7-11(13(17)19)21-14-16-15-9(2)20-14/h3-6,11H,7H2,1-2H3
InChIKeyNHCLEZRHPXVWMV-UHFFFAOYSA-N
MW319.41 g/mol
LogP2.58
Rot. Bonds3

About 1-(3-methylphenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrrolidine-2,5-dione

1-(3-methylphenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrrolidine-2,5-dione (PubChem CID 2916046) has the molecular formula C14H13N3O2S2 and a molecular weight of 319.41 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrrolidine-2,5-dione
PubChem CID2916046
Molecular FormulaC14H13N3O2S2
Molecular Weight319.41 g/mol
Exact Mass319.04
IUPAC Name1-(3-methylphenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrrolidine-2,5-dione
SMILESCc1cccc(N2C(=O)CC(Sc3nnc(C)s3)C2=O)c1
InChIInChI=1S/C14H13N3O2S2/c1-8-4-3-5-10(6-8)17-12(18)7-11(13(17)19)21-14-16-15-9(2)20-14/h3-6,11H,7H2,1-2H3
InChIKeyNHCLEZRHPXVWMV-UHFFFAOYSA-N
XLogP2.58
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methylphenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-(3-methylphenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrrolidine-2,5-dione (CID 2916046) is 1-(3-methylphenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(3-methylphenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-(3-methylphenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrrolidine-2,5-dione is Cc1cccc(N2C(=O)CC(Sc3nnc(C)s3)C2=O)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrrolidine-2,5-dione?
The InChIKey is NHCLEZRHPXVWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S2/c1-8-4-3-5-10(6-8)17-12(18)7-11(13(17)19)21-14-16-15-9(2)20-14/h3-6,11H,7H2,1-2H3.
What are the key properties of 1-(3-methylphenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrrolidine-2,5-dione?
1-(3-methylphenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrrolidine-2,5-dione has a molecular weight of 319.41 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 2916046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).