1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-methylphenyl)-2H-pyrrol-5-one

C26H20ClN3O4S2 — CID 18814916

About 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-methylphenyl)-2H-pyrrol-5-one

1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-methylphenyl)-2H-pyrrol-5-one (PubChem CID 18814916) has the molecular formula C26H20ClN3O4S2 and a molecular weight of 538.05 g/mol. Its IUPAC name is 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-methylphenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-methylphenyl)-2H-pyrrol-5-one
• PubChem CID: 18814916
• Molecular Formula: C26H20ClN3O4S2
• Molecular Weight: 538.05 g/mol
• Exact Mass: 537.06
• IUPAC Name: 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-methylphenyl)-2H-pyrrol-5-one
• SMILES: Cc1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)cc1
• InChI: InChI=1S/C26H20ClN3O4S2/c1-14-3-8-17(9-4-14)21-20(22(31)19-12-5-15(2)34-19)23(32)24(33)30(21)25-28-29-26(36-25)35-13-16-6-10-18(27)11-7-16/h3-12,21,32H,13H2,1-2H3
• InChIKey: SAQMAMXPWUJIGQ-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 96.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.05
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-3-(5-methylfuran-2-carbonyl)-2-(4-methylphenyl)-2H-pyrrol-5-one?

The IUPAC name of 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-methylphenyl)-2H-pyrrol-5-one (CID 18814916) is 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-methylphenyl)-2H-pyrrol-5-one.

What is the SMILES notation for 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-methylphenyl)-2H-pyrrol-5-one?

The canonical SMILES for 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-methylphenyl)-2H-pyrrol-5-one is Cc1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)cc1.

What is the InChIKey of 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-methylphenyl)-2H-pyrrol-5-one?

The InChIKey is SAQMAMXPWUJIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN3O4S2/c1-14-3-8-17(9-4-14)21-20(22(31)19-12-5-15(2)34-19)23(32)24(33)30(21)25-28-29-26(36-25)35-13-16-6-10-18(27)11-7-16/h3-12,21,32H,13H2,1-2H3.

What are the key properties of 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-methylphenyl)-2H-pyrrol-5-one?

1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-methylphenyl)-2H-pyrrol-5-one has a molecular weight of 538.05 g/mol, XLogP of 6.48, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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-3-(5-methylfuran-2-carbonyl)-2-(4-methylphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 18814916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).