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

C30H27ClN4O4S2 — CID 3267026

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

1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 3267026) has the molecular formula C30H27ClN4O4S2 and a molecular weight of 607.16 g/mol. Its IUPAC name is 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 3267026
• Molecular Formula: C30H27ClN4O4S2
• Molecular Weight: 607.16 g/mol
• Exact Mass: 606.12
• IUPAC Name: 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
• SMILES: CC(C)CCOc1cccc(C2C(=C(O)c3ccncc3)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)c1
• InChI: InChI=1S/C30H27ClN4O4S2/c1-18(2)12-15-39-23-5-3-4-21(16-23)25-24(26(36)20-10-13-32-14-11-20)27(37)28(38)35(25)29-33-34-30(41-29)40-17-19-6-8-22(31)9-7-19/h3-11,13-14,16,18,25,36H,12,15,17H2,1-2H3
• InChIKey: OMAUQGNGTJQFBR-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 105.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.16
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

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

The IUPAC name of 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione (CID 3267026) is 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione is CC(C)CCOc1cccc(C2C(=C(O)c3ccncc3)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)c1.

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

The InChIKey is OMAUQGNGTJQFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN4O4S2/c1-18(2)12-15-39-23-5-3-4-21(16-23)25-24(26(36)20-10-13-32-14-11-20)27(37)28(38)35(25)29-33-34-30(41-29)40-17-19-6-8-22(31)9-7-19/h3-11,13-14,16,18,25,36H,12,15,17H2,1-2H3.

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

1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 607.16 g/mol, XLogP of 6.93, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 3267026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).