(4Z)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione

C27H20ClN3O4S2 — CID 18814704

About (4Z)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione

(4Z)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione (PubChem CID 18814704) has the molecular formula C27H20ClN3O4S2 and a molecular weight of 550.06 g/mol. Its IUPAC name is (4Z)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
• PubChem CID: 18814704
• Molecular Formula: C27H20ClN3O4S2
• Molecular Weight: 550.06 g/mol
• Exact Mass: 549.06
• IUPAC Name: (4Z)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
• SMILES: COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3nnc(SCc4ccc(Cl)cc4)s3)C2c2ccccc2)cc1
• InChI: InChI=1S/C27H20ClN3O4S2/c1-35-20-13-9-18(10-14-20)23(32)21-22(17-5-3-2-4-6-17)31(25(34)24(21)33)26-29-30-27(37-26)36-15-16-7-11-19(28)12-8-16/h2-14,22,32H,15H2,1H3/b23-21-
• InChIKey: HRJRLSMOUHPHRV-LNVKXUELSA-N
• XLogP: 6.12
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.06
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 (4Z)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione (CID 18814704) is (4Z)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione is COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3nnc(SCc4ccc(Cl)cc4)s3)C2c2ccccc2)cc1.

What is the InChIKey of (4Z)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?

The InChIKey is HRJRLSMOUHPHRV-LNVKXUELSA-N. The full InChI is InChI=1S/C27H20ClN3O4S2/c1-35-20-13-9-18(10-14-20)23(32)21-22(17-5-3-2-4-6-17)31(25(34)24(21)33)26-29-30-27(37-26)36-15-16-7-11-19(28)12-8-16/h2-14,22,32H,15H2,1H3/b23-21-.

What are the key properties of (4Z)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?

(4Z)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione has a molecular weight of 550.06 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 18814704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).