1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione

C34H25ClN4O6S2 — CID 4698739

About 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione

1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 4698739) has the molecular formula C34H25ClN4O6S2 and a molecular weight of 685.18 g/mol. Its IUPAC name is 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
• PubChem CID: 4698739
• Molecular Formula: C34H25ClN4O6S2
• Molecular Weight: 685.18 g/mol
• Exact Mass: 684.09
• IUPAC Name: 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
• SMILES: Cc1ccccc1COc1ccc(C(O)=C2C(=O)C(=O)N(c3nnc(SCc4ccccc4Cl)s3)C2c2cccc([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C34H25ClN4O6S2/c1-20-7-2-3-8-23(20)18-45-26-15-13-21(14-16-26)30(40)28-29(22-10-6-11-25(17-22)39(43)44)38(32(42)31(28)41)33-36-37-34(47-33)46-19-24-9-4-5-12-27(24)35/h2-17,29,40H,18-19H2,1H3
• InChIKey: LAGBTJOJDSBKQC-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 135.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.18
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione?

The IUPAC name of 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione (CID 4698739) is 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione?

The canonical SMILES for 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione is Cc1ccccc1COc1ccc(C(O)=C2C(=O)C(=O)N(c3nnc(SCc4ccccc4Cl)s3)C2c2cccc([N+](=O)[O-])c2)cc1.

What is the InChIKey of 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione?

The InChIKey is LAGBTJOJDSBKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25ClN4O6S2/c1-20-7-2-3-8-23(20)18-45-26-15-13-21(14-16-26)30(40)28-29(22-10-6-11-25(17-22)39(43)44)38(32(42)31(28)41)33-36-37-34(47-33)46-19-24-9-4-5-12-27(24)35/h2-17,29,40H,18-19H2,1H3.

What are the key properties of 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione?

1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 685.18 g/mol, XLogP of 7.91, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4698739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).