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

C23H16ClN3O4S3 — CID 18814923

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

1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one (PubChem CID 18814923) has the molecular formula C23H16ClN3O4S3 and a molecular weight of 530.05 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-thiophen-2-yl-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-thiophen-2-yl-2H-pyrrol-5-one
• PubChem CID: 18814923
• Molecular Formula: C23H16ClN3O4S3
• Molecular Weight: 530.05 g/mol
• Exact Mass: 529.00
• IUPAC Name: 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one
• SMILES: Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4ccc(Cl)cc4)s3)C2c2cccs2)o1
• InChI: InChI=1S/C23H16ClN3O4S3/c1-12-4-9-15(31-12)19(28)17-18(16-3-2-10-32-16)27(21(30)20(17)29)22-25-26-23(34-22)33-11-13-5-7-14(24)8-6-13/h2-10,18,29H,11H2,1H3
• InChIKey: FNXJXESEYUZANA-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 96.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.05
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-thiophen-2-yl-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-thiophen-2-yl-2H-pyrrol-5-one (CID 18814923) is 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-thiophen-2-yl-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-thiophen-2-yl-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-thiophen-2-yl-2H-pyrrol-5-one is Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4ccc(Cl)cc4)s3)C2c2cccs2)o1.

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

The InChIKey is FNXJXESEYUZANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN3O4S3/c1-12-4-9-15(31-12)19(28)17-18(16-3-2-10-32-16)27(21(30)20(17)29)22-25-26-23(34-22)33-11-13-5-7-14(24)8-6-13/h2-10,18,29H,11H2,1H3.

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-thiophen-2-yl-2H-pyrrol-5-one?

1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one has a molecular weight of 530.05 g/mol, XLogP of 6.23, 7 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-3-(5-methylfuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one is sourced from PubChem (CID 18814923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).