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

C31H30ClN3O6S2 — CID 3401957

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

1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-ethoxy-4-pentoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one (PubChem CID 3401957) has the molecular formula C31H30ClN3O6S2 and a molecular weight of 640.18 g/mol. Its IUPAC name is 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-ethoxy-4-pentoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-ethoxy-4-pentoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
• PubChem CID: 3401957
• Molecular Formula: C31H30ClN3O6S2
• Molecular Weight: 640.18 g/mol
• Exact Mass: 639.13
• IUPAC Name: 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-ethoxy-4-pentoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
• SMILES: CCCCCOc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)cc1OCC
• InChI: InChI=1S/C31H30ClN3O6S2/c1-3-5-6-15-40-22-14-11-20(17-24(22)39-4-2)26-25(27(36)23-8-7-16-41-23)28(37)29(38)35(26)30-33-34-31(43-30)42-18-19-9-12-21(32)13-10-19/h7-14,16-17,26,37H,3-6,15,18H2,1-2H3
• InChIKey: FDIZDHFRNRVCDF-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 114.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.18
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-ethoxy-4-pentoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one?

The IUPAC name of 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-ethoxy-4-pentoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one (CID 3401957) is 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-ethoxy-4-pentoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one.

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

The canonical SMILES for 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-ethoxy-4-pentoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one is CCCCCOc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)cc1OCC.

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

The InChIKey is FDIZDHFRNRVCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN3O6S2/c1-3-5-6-15-40-22-14-11-20(17-24(22)39-4-2)26-25(27(36)23-8-7-16-41-23)28(37)29(38)35(26)30-33-34-31(43-30)42-18-19-9-12-21(32)13-10-19/h7-14,16-17,26,37H,3-6,15,18H2,1-2H3.

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

1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-ethoxy-4-pentoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 640.18 g/mol, XLogP of 7.83, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-ethoxy-4-pentoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 3401957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).