methyl 5-chloro-1-[[5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-thiazol-2-yl]carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate

C24H29ClN4O5S2 — CID 90449586

About methyl 5-chloro-1-[[5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-thiazol-2-yl]carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate

methyl 5-chloro-1-[[5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-thiazol-2-yl]carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate (PubChem CID 90449586) has the molecular formula C24H29ClN4O5S2 and a molecular weight of 553.11 g/mol. Its IUPAC name is methyl 5-chloro-1-[[5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-thiazol-2-yl]carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate.

Molecular Properties

• Compound Name: methyl 5-chloro-1-[[5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-thiazol-2-yl]carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
• PubChem CID: 90449586
• Molecular Formula: C24H29ClN4O5S2
• Molecular Weight: 553.11 g/mol
• Exact Mass: 552.13
• IUPAC Name: methyl 5-chloro-1-[[5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-thiazol-2-yl]carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
• SMILES: COC(=O)N1CCC2(C1)CN(C(=O)Nc1ncc(SCCOC3CCCCO3)s1)c1ccc(Cl)cc12
• InChI: InChI=1S/C24H29ClN4O5S2/c1-32-23(31)28-8-7-24(14-28)15-29(18-6-5-16(25)12-17(18)24)22(30)27-21-26-13-20(36-21)35-11-10-34-19-4-2-3-9-33-19/h5-6,12-13,19H,2-4,7-11,14-15H2,1H3,(H,26,27,30)
• InChIKey: RQZZMAVFRQDFSJ-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 93.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.11
LogP ≤ 5	5.19
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-[[5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-thiazol-2-yl]carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate?

The IUPAC name of methyl 5-chloro-1-[[5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-thiazol-2-yl]carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate (CID 90449586) is methyl 5-chloro-1-[[5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-thiazol-2-yl]carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate.

What is the SMILES notation for methyl 5-chloro-1-[[5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-thiazol-2-yl]carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate?

The canonical SMILES for methyl 5-chloro-1-[[5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-thiazol-2-yl]carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate is COC(=O)N1CCC2(C1)CN(C(=O)Nc1ncc(SCCOC3CCCCO3)s1)c1ccc(Cl)cc12.

What is the InChIKey of methyl 5-chloro-1-[[5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-thiazol-2-yl]carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate?

The InChIKey is RQZZMAVFRQDFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O5S2/c1-32-23(31)28-8-7-24(14-28)15-29(18-6-5-16(25)12-17(18)24)22(30)27-21-26-13-20(36-21)35-11-10-34-19-4-2-3-9-33-19/h5-6,12-13,19H,2-4,7-11,14-15H2,1H3,(H,26,27,30).

What are the key properties of methyl 5-chloro-1-[[5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-thiazol-2-yl]carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate?

methyl 5-chloro-1-[[5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-thiazol-2-yl]carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate has a molecular weight of 553.11 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-chloro-1-[[5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-thiazol-2-yl]carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate is sourced from PubChem (CID 90449586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).