1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-2-(3-propoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

C27H23N3O4S3 — CID 3252386

About 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-2-(3-propoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-2-(3-propoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 3252386) has the molecular formula C27H23N3O4S3 and a molecular weight of 549.70 g/mol. Its IUPAC name is 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-2-(3-propoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-2-(3-propoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
• PubChem CID: 3252386
• Molecular Formula: C27H23N3O4S3
• Molecular Weight: 549.70 g/mol
• Exact Mass: 549.09
• IUPAC Name: 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-2-(3-propoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
• SMILES: CCCOc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nnc(SCc3ccccc3)s2)c1
• InChI: InChI=1S/C27H23N3O4S3/c1-2-13-34-19-11-6-10-18(15-19)22-21(23(31)20-12-7-14-35-20)24(32)25(33)30(22)26-28-29-27(37-26)36-16-17-8-4-3-5-9-17/h3-12,14-15,22,32H,2,13,16H2,1H3
• InChIKey: DISKJYRILPTNQO-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.70
LogP ≤ 5	6.46
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-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-2-(3-propoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?

The IUPAC name of 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-2-(3-propoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 3252386) is 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-2-(3-propoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

What is the SMILES notation for 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-2-(3-propoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?

The canonical SMILES for 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-2-(3-propoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is CCCOc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nnc(SCc3ccccc3)s2)c1.

What is the InChIKey of 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-2-(3-propoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?

The InChIKey is DISKJYRILPTNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O4S3/c1-2-13-34-19-11-6-10-18(15-19)22-21(23(31)20-12-7-14-35-20)24(32)25(33)30(22)26-28-29-27(37-26)36-16-17-8-4-3-5-9-17/h3-12,14-15,22,32H,2,13,16H2,1H3.

What are the key properties of 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-2-(3-propoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?

1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-2-(3-propoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 549.70 g/mol, XLogP of 6.46, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-2-(3-propoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3252386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).