3-(3-aminophenyl)sulfanyl-1-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]phenyl]pyrrolidine-2,5-dione

C25H19ClN2O3S — CID 18894069

About 3-(3-aminophenyl)sulfanyl-1-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]phenyl]pyrrolidine-2,5-dione

3-(3-aminophenyl)sulfanyl-1-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]phenyl]pyrrolidine-2,5-dione (PubChem CID 18894069) has the molecular formula C25H19ClN2O3S and a molecular weight of 462.96 g/mol. Its IUPAC name is 3-(3-aminophenyl)sulfanyl-1-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]phenyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 3-(3-aminophenyl)sulfanyl-1-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]phenyl]pyrrolidine-2,5-dione
• PubChem CID: 18894069
• Molecular Formula: C25H19ClN2O3S
• Molecular Weight: 462.96 g/mol
• Exact Mass: 462.08
• IUPAC Name: 3-(3-aminophenyl)sulfanyl-1-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]phenyl]pyrrolidine-2,5-dione
• SMILES: Nc1cccc(SC2CC(=O)N(c3ccc(C(=O)/C=C/c4cccc(Cl)c4)cc3)C2=O)c1
• InChI: InChI=1S/C25H19ClN2O3S/c26-18-4-1-3-16(13-18)7-12-22(29)17-8-10-20(11-9-17)28-24(30)15-23(25(28)31)32-21-6-2-5-19(27)14-21/h1-14,23H,15,27H2/b12-7+
• InChIKey: PUUQIZBQCIVJAF-KPKJPENVSA-N
• XLogP: 5.24
• TPSA: 80.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.96
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminophenyl)sulfanyl-1-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]phenyl]pyrrolidine-2,5-dione?

The IUPAC name of 3-(3-aminophenyl)sulfanyl-1-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]phenyl]pyrrolidine-2,5-dione (CID 18894069) is 3-(3-aminophenyl)sulfanyl-1-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]phenyl]pyrrolidine-2,5-dione.

What is the SMILES notation for 3-(3-aminophenyl)sulfanyl-1-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]phenyl]pyrrolidine-2,5-dione?

The canonical SMILES for 3-(3-aminophenyl)sulfanyl-1-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]phenyl]pyrrolidine-2,5-dione is Nc1cccc(SC2CC(=O)N(c3ccc(C(=O)/C=C/c4cccc(Cl)c4)cc3)C2=O)c1.

What is the InChIKey of 3-(3-aminophenyl)sulfanyl-1-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]phenyl]pyrrolidine-2,5-dione?

The InChIKey is PUUQIZBQCIVJAF-KPKJPENVSA-N. The full InChI is InChI=1S/C25H19ClN2O3S/c26-18-4-1-3-16(13-18)7-12-22(29)17-8-10-20(11-9-17)28-24(30)15-23(25(28)31)32-21-6-2-5-19(27)14-21/h1-14,23H,15,27H2/b12-7+.

What are the key properties of 3-(3-aminophenyl)sulfanyl-1-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]phenyl]pyrrolidine-2,5-dione?

3-(3-aminophenyl)sulfanyl-1-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]phenyl]pyrrolidine-2,5-dione has a molecular weight of 462.96 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-aminophenyl)sulfanyl-1-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]phenyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 18894069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).