1-(furan-2-ylmethyl)-5-oxo-N-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]pyrrolidine-3-carboxamide

C22H25N3O3S3 — CID 5193439

About 1-(furan-2-ylmethyl)-5-oxo-N-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]pyrrolidine-3-carboxamide

1-(furan-2-ylmethyl)-5-oxo-N-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]pyrrolidine-3-carboxamide (PubChem CID 5193439) has the molecular formula C22H25N3O3S3 and a molecular weight of 475.66 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-5-oxo-N-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(furan-2-ylmethyl)-5-oxo-N-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]pyrrolidine-3-carboxamide
• PubChem CID: 5193439
• Molecular Formula: C22H25N3O3S3
• Molecular Weight: 475.66 g/mol
• Exact Mass: 475.11
• IUPAC Name: 1-(furan-2-ylmethyl)-5-oxo-N-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]pyrrolidine-3-carboxamide
• SMILES: CC(C)SCCSc1nc2ccc(NC(=O)C3CC(=O)N(Cc4ccco4)C3)cc2s1
• InChI: InChI=1S/C22H25N3O3S3/c1-14(2)29-8-9-30-22-24-18-6-5-16(11-19(18)31-22)23-21(27)15-10-20(26)25(12-15)13-17-4-3-7-28-17/h3-7,11,14-15H,8-10,12-13H2,1-2H3,(H,23,27)
• InChIKey: BMNFPHQGFJNKCD-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 75.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.66
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-5-oxo-N-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]pyrrolidine-3-carboxamide?

The IUPAC name of 1-(furan-2-ylmethyl)-5-oxo-N-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]pyrrolidine-3-carboxamide (CID 5193439) is 1-(furan-2-ylmethyl)-5-oxo-N-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]pyrrolidine-3-carboxamide.

What is the SMILES notation for 1-(furan-2-ylmethyl)-5-oxo-N-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]pyrrolidine-3-carboxamide?

The canonical SMILES for 1-(furan-2-ylmethyl)-5-oxo-N-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]pyrrolidine-3-carboxamide is CC(C)SCCSc1nc2ccc(NC(=O)C3CC(=O)N(Cc4ccco4)C3)cc2s1.

What is the InChIKey of 1-(furan-2-ylmethyl)-5-oxo-N-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]pyrrolidine-3-carboxamide?

The InChIKey is BMNFPHQGFJNKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S3/c1-14(2)29-8-9-30-22-24-18-6-5-16(11-19(18)31-22)23-21(27)15-10-20(26)25(12-15)13-17-4-3-7-28-17/h3-7,11,14-15H,8-10,12-13H2,1-2H3,(H,23,27).

What are the key properties of 1-(furan-2-ylmethyl)-5-oxo-N-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]pyrrolidine-3-carboxamide?

1-(furan-2-ylmethyl)-5-oxo-N-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]pyrrolidine-3-carboxamide has a molecular weight of 475.66 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(furan-2-ylmethyl)-5-oxo-N-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 5193439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).