methyl 5-chloro-1-[2-[5-[3-(methanesulfonamido)propylsulfanyl]-1,3-thiazol-2-yl]acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate

C22H27ClN4O5S3 — CID 146752263

About methyl 5-chloro-1-[2-[5-[3-(methanesulfonamido)propylsulfanyl]-1,3-thiazol-2-yl]acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate

methyl 5-chloro-1-[2-[5-[3-(methanesulfonamido)propylsulfanyl]-1,3-thiazol-2-yl]acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate (PubChem CID 146752263) has the molecular formula C22H27ClN4O5S3 and a molecular weight of 559.14 g/mol. Its IUPAC name is methyl 5-chloro-1-[2-[5-[3-(methanesulfonamido)propylsulfanyl]-1,3-thiazol-2-yl]acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate.

Molecular Properties

• Compound Name: methyl 5-chloro-1-[2-[5-[3-(methanesulfonamido)propylsulfanyl]-1,3-thiazol-2-yl]acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
• PubChem CID: 146752263
• Molecular Formula: C22H27ClN4O5S3
• Molecular Weight: 559.14 g/mol
• Exact Mass: 558.08
• IUPAC Name: methyl 5-chloro-1-[2-[5-[3-(methanesulfonamido)propylsulfanyl]-1,3-thiazol-2-yl]acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
• SMILES: COC(=O)N1CCC2(C1)CN(C(=O)Cc1ncc(SCCCNS(C)(=O)=O)s1)c1ccc(Cl)cc12
• InChI: InChI=1S/C22H27ClN4O5S3/c1-32-21(29)26-8-6-22(13-26)14-27(17-5-4-15(23)10-16(17)22)19(28)11-18-24-12-20(34-18)33-9-3-7-25-35(2,30)31/h4-5,10,12,25H,3,6-9,11,13-14H2,1-2H3
• InChIKey: RNQBAOSVLYIRGV-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 108.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.14
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-1-[2-[5-[3-(methanesulfonamido)propylsulfanyl]-1,3-thiazol-2-yl]acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate?

The IUPAC name of methyl 5-chloro-1-[2-[5-[3-(methanesulfonamido)propylsulfanyl]-1,3-thiazol-2-yl]acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate (CID 146752263) is methyl 5-chloro-1-[2-[5-[3-(methanesulfonamido)propylsulfanyl]-1,3-thiazol-2-yl]acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate.

What is the SMILES notation for methyl 5-chloro-1-[2-[5-[3-(methanesulfonamido)propylsulfanyl]-1,3-thiazol-2-yl]acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate?

The canonical SMILES for methyl 5-chloro-1-[2-[5-[3-(methanesulfonamido)propylsulfanyl]-1,3-thiazol-2-yl]acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate is COC(=O)N1CCC2(C1)CN(C(=O)Cc1ncc(SCCCNS(C)(=O)=O)s1)c1ccc(Cl)cc12.

What is the InChIKey of methyl 5-chloro-1-[2-[5-[3-(methanesulfonamido)propylsulfanyl]-1,3-thiazol-2-yl]acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate?

The InChIKey is RNQBAOSVLYIRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O5S3/c1-32-21(29)26-8-6-22(13-26)14-27(17-5-4-15(23)10-16(17)22)19(28)11-18-24-12-20(34-18)33-9-3-7-25-35(2,30)31/h4-5,10,12,25H,3,6-9,11,13-14H2,1-2H3.

What are the key properties of methyl 5-chloro-1-[2-[5-[3-(methanesulfonamido)propylsulfanyl]-1,3-thiazol-2-yl]acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate?

methyl 5-chloro-1-[2-[5-[3-(methanesulfonamido)propylsulfanyl]-1,3-thiazol-2-yl]acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate has a molecular weight of 559.14 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-chloro-1-[2-[5-[3-(methanesulfonamido)propylsulfanyl]-1,3-thiazol-2-yl]acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate is sourced from PubChem (CID 146752263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).