3-(2-chlorophenyl)-4-(2-methylsulfanylanilino)pyrrole-2,5-dione

C17H13ClN2O2S — CID 164614728

IUPAC3-(2-chlorophenyl)-4-(2-methylsulfanylanilino)pyrrole-2,5-dione
SMILESCSc1ccccc1NC1=C(c2ccccc2Cl)C(=O)NC1=O
InChIInChI=1S/C17H13ClN2O2S/c1-23-13-9-5-4-8-12(13)19-15-14(16(21)20-17(15)22)10-6-2-3-7-11(10)18/h2-9H,1H3,(H2,19,20,21,22)
InChIKeyQOPMGOKMDUADMG-UHFFFAOYSA-N
MW344.82 g/mol
LogP3.54
Rot. Bonds4

About 3-(2-chlorophenyl)-4-(2-methylsulfanylanilino)pyrrole-2,5-dione

3-(2-chlorophenyl)-4-(2-methylsulfanylanilino)pyrrole-2,5-dione (PubChem CID 164614728) has the molecular formula C17H13ClN2O2S and a molecular weight of 344.82 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-4-(2-methylsulfanylanilino)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2-chlorophenyl)-4-(2-methylsulfanylanilino)pyrrole-2,5-dione
PubChem CID164614728
Molecular FormulaC17H13ClN2O2S
Molecular Weight344.82 g/mol
Exact Mass344.04
IUPAC Name3-(2-chlorophenyl)-4-(2-methylsulfanylanilino)pyrrole-2,5-dione
SMILESCSc1ccccc1NC1=C(c2ccccc2Cl)C(=O)NC1=O
InChIInChI=1S/C17H13ClN2O2S/c1-23-13-9-5-4-8-12(13)19-15-14(16(21)20-17(15)22)10-6-2-3-7-11(10)18/h2-9H,1H3,(H2,19,20,21,22)
InChIKeyQOPMGOKMDUADMG-UHFFFAOYSA-N
XLogP3.54
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.82
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2-chlorophenyl)-4-(2-methylsulfanylanilino)pyrrole-2,5-dione?
The IUPAC name of 3-(2-chlorophenyl)-4-(2-methylsulfanylanilino)pyrrole-2,5-dione (CID 164614728) is 3-(2-chlorophenyl)-4-(2-methylsulfanylanilino)pyrrole-2,5-dione.
What is the SMILES notation for 3-(2-chlorophenyl)-4-(2-methylsulfanylanilino)pyrrole-2,5-dione?
The canonical SMILES for 3-(2-chlorophenyl)-4-(2-methylsulfanylanilino)pyrrole-2,5-dione is CSc1ccccc1NC1=C(c2ccccc2Cl)C(=O)NC1=O.
What is the InChIKey of 3-(2-chlorophenyl)-4-(2-methylsulfanylanilino)pyrrole-2,5-dione?
The InChIKey is QOPMGOKMDUADMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O2S/c1-23-13-9-5-4-8-12(13)19-15-14(16(21)20-17(15)22)10-6-2-3-7-11(10)18/h2-9H,1H3,(H2,19,20,21,22).
What are the key properties of 3-(2-chlorophenyl)-4-(2-methylsulfanylanilino)pyrrole-2,5-dione?
3-(2-chlorophenyl)-4-(2-methylsulfanylanilino)pyrrole-2,5-dione has a molecular weight of 344.82 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-4-(2-methylsulfanylanilino)pyrrole-2,5-dione is sourced from PubChem (CID 164614728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).