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

C13H12N4O3S2 — CID 2888938

IUPAC3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)CC(Sc3nnc(N)s3)C2=O)cc1
InChIInChI=1S/C13H12N4O3S2/c1-20-8-4-2-7(3-5-8)17-10(18)6-9(11(17)19)21-13-16-15-12(14)22-13/h2-5,9H,6H2,1H3,(H2,14,15)
InChIKeyNNHOEZYLZMYRLK-UHFFFAOYSA-N
MW336.40 g/mol
LogP1.55
Rot. Bonds4

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

3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione (PubChem CID 2888938) has the molecular formula C13H12N4O3S2 and a molecular weight of 336.40 g/mol. Its IUPAC name is 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
PubChem CID2888938
Molecular FormulaC13H12N4O3S2
Molecular Weight336.40 g/mol
Exact Mass336.04
IUPAC Name3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)CC(Sc3nnc(N)s3)C2=O)cc1
InChIInChI=1S/C13H12N4O3S2/c1-20-8-4-2-7(3-5-8)17-10(18)6-9(11(17)19)21-13-16-15-12(14)22-13/h2-5,9H,6H2,1H3,(H2,14,15)
InChIKeyNNHOEZYLZMYRLK-UHFFFAOYSA-N
XLogP1.55
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione (CID 2888938) is 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione is COc1ccc(N2C(=O)CC(Sc3nnc(N)s3)C2=O)cc1.
What is the InChIKey of 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione?
The InChIKey is NNHOEZYLZMYRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3S2/c1-20-8-4-2-7(3-5-8)17-10(18)6-9(11(17)19)21-13-16-15-12(14)22-13/h2-5,9H,6H2,1H3,(H2,14,15).
What are the key properties of 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione?
3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione has a molecular weight of 336.40 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 2888938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).