1-[4-(thiadiazol-4-yl)phenyl]pyrrole-2,5-dione

C12H7N3O2S — CID 2739294

IUPAC1-[4-(thiadiazol-4-yl)phenyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1c1ccc(-c2csnn2)cc1
InChIInChI=1S/C12H7N3O2S/c16-11-5-6-12(17)15(11)9-3-1-8(2-4-9)10-7-18-14-13-10/h1-7H
InChIKeyVTOAPNZXNMTJLU-UHFFFAOYSA-N
MW257.27 g/mol
LogP1.63
Rot. Bonds2

About 1-[4-(thiadiazol-4-yl)phenyl]pyrrole-2,5-dione

1-[4-(thiadiazol-4-yl)phenyl]pyrrole-2,5-dione (PubChem CID 2739294) has the molecular formula C12H7N3O2S and a molecular weight of 257.27 g/mol. Its IUPAC name is 1-[4-(thiadiazol-4-yl)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[4-(thiadiazol-4-yl)phenyl]pyrrole-2,5-dione
PubChem CID2739294
Molecular FormulaC12H7N3O2S
Molecular Weight257.27 g/mol
Exact Mass257.03
IUPAC Name1-[4-(thiadiazol-4-yl)phenyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1c1ccc(-c2csnn2)cc1
InChIInChI=1S/C12H7N3O2S/c16-11-5-6-12(17)15(11)9-3-1-8(2-4-9)10-7-18-14-13-10/h1-7H
InChIKeyVTOAPNZXNMTJLU-UHFFFAOYSA-N
XLogP1.63
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 51.63
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 1-[4-(thiadiazol-4-yl)phenyl]pyrrole-2,5-dione?
The IUPAC name of 1-[4-(thiadiazol-4-yl)phenyl]pyrrole-2,5-dione (CID 2739294) is 1-[4-(thiadiazol-4-yl)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[4-(thiadiazol-4-yl)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[4-(thiadiazol-4-yl)phenyl]pyrrole-2,5-dione is O=C1C=CC(=O)N1c1ccc(-c2csnn2)cc1.
What is the InChIKey of 1-[4-(thiadiazol-4-yl)phenyl]pyrrole-2,5-dione?
The InChIKey is VTOAPNZXNMTJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N3O2S/c16-11-5-6-12(17)15(11)9-3-1-8(2-4-9)10-7-18-14-13-10/h1-7H.
What are the key properties of 1-[4-(thiadiazol-4-yl)phenyl]pyrrole-2,5-dione?
1-[4-(thiadiazol-4-yl)phenyl]pyrrole-2,5-dione has a molecular weight of 257.27 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(thiadiazol-4-yl)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 2739294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).