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

C25H17BrClN3O4S2 — CID 18814922

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

2-(4-bromophenyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 18814922) has the molecular formula C25H17BrClN3O4S2 and a molecular weight of 602.92 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 2-(4-bromophenyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
• PubChem CID: 18814922
• Molecular Formula: C25H17BrClN3O4S2
• Molecular Weight: 602.92 g/mol
• Exact Mass: 600.95
• IUPAC Name: 2-(4-bromophenyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
• SMILES: Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4ccc(Cl)cc4)s3)C2c2ccc(Br)cc2)o1
• InChI: InChI=1S/C25H17BrClN3O4S2/c1-13-2-11-18(34-13)21(31)19-20(15-5-7-16(26)8-6-15)30(23(33)22(19)32)24-28-29-25(36-24)35-12-14-3-9-17(27)10-4-14/h2-11,20,32H,12H2,1H3
• InChIKey: FNAGKTQFVRCPFO-UHFFFAOYSA-N
• XLogP: 6.93
• 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	602.92
LogP ≤ 5	6.93
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 2-(4-bromophenyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one?

The IUPAC name of 2-(4-bromophenyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one (CID 18814922) is 2-(4-bromophenyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 2-(4-bromophenyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one is Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4ccc(Cl)cc4)s3)C2c2ccc(Br)cc2)o1.

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

The InChIKey is FNAGKTQFVRCPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17BrClN3O4S2/c1-13-2-11-18(34-13)21(31)19-20(15-5-7-16(26)8-6-15)30(23(33)22(19)32)24-28-29-25(36-24)35-12-14-3-9-17(27)10-4-14/h2-11,20,32H,12H2,1H3.

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

2-(4-bromophenyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 602.92 g/mol, XLogP of 6.93, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromophenyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 18814922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).