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

C30H29N3O5S2 — CID 3424460

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

1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-pentoxyphenyl)-2H-pyrrol-5-one (PubChem CID 3424460) has the molecular formula C30H29N3O5S2 and a molecular weight of 575.71 g/mol. Its IUPAC name is 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-pentoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-pentoxyphenyl)-2H-pyrrol-5-one
• PubChem CID: 3424460
• Molecular Formula: C30H29N3O5S2
• Molecular Weight: 575.71 g/mol
• Exact Mass: 575.15
• IUPAC Name: 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-pentoxyphenyl)-2H-pyrrol-5-one
• SMILES: CCCCCOc1cccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nnc(SCc3ccccc3)s2)c1
• InChI: InChI=1S/C30H29N3O5S2/c1-3-4-8-16-37-22-13-9-12-21(17-22)25-24(26(34)23-15-14-19(2)38-23)27(35)28(36)33(25)29-31-32-30(40-29)39-18-20-10-6-5-7-11-20/h5-7,9-15,17,25,35H,3-4,8,16,18H2,1-2H3
• InChIKey: WACUTXLLCYSQAV-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 105.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.71
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-pentoxyphenyl)-2H-pyrrol-5-one?

The IUPAC name of 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-pentoxyphenyl)-2H-pyrrol-5-one (CID 3424460) is 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-pentoxyphenyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-pentoxyphenyl)-2H-pyrrol-5-one is CCCCCOc1cccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nnc(SCc3ccccc3)s2)c1.

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

The InChIKey is WACUTXLLCYSQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O5S2/c1-3-4-8-16-37-22-13-9-12-21(17-22)25-24(26(34)23-15-14-19(2)38-23)27(35)28(36)33(25)29-31-32-30(40-29)39-18-20-10-6-5-7-11-20/h5-7,9-15,17,25,35H,3-4,8,16,18H2,1-2H3.

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

1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-pentoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 575.71 g/mol, XLogP of 7.08, 12 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-3-(5-methylfuran-2-carbonyl)-2-(3-pentoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3424460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).