3-[3-[2-(3,4-dichlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]-3-oxopropyl]-1,3-diazaspiro[4.5]decane-2,4-dione

C22H26Cl2N4O3S — CID 55433677

About 3-[3-[2-(3,4-dichlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]-3-oxopropyl]-1,3-diazaspiro[4.5]decane-2,4-dione

3-[3-[2-(3,4-dichlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]-3-oxopropyl]-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 55433677) has the molecular formula C22H26Cl2N4O3S and a molecular weight of 497.45 g/mol. Its IUPAC name is 3-[3-[2-(3,4-dichlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]-3-oxopropyl]-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

• Compound Name: 3-[3-[2-(3,4-dichlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]-3-oxopropyl]-1,3-diazaspiro[4.5]decane-2,4-dione
• PubChem CID: 55433677
• Molecular Formula: C22H26Cl2N4O3S
• Molecular Weight: 497.45 g/mol
• Exact Mass: 496.11
• IUPAC Name: 3-[3-[2-(3,4-dichlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]-3-oxopropyl]-1,3-diazaspiro[4.5]decane-2,4-dione
• SMILES: CCC1CS/C(=N\c2ccc(Cl)c(Cl)c2)N1C(=O)CCN1C(=O)NC2(CCCCC2)C1=O
• InChI: InChI=1S/C22H26Cl2N4O3S/c1-2-15-13-32-21(25-14-6-7-16(23)17(24)12-14)28(15)18(29)8-11-27-19(30)22(26-20(27)31)9-4-3-5-10-22/h6-7,12,15H,2-5,8-11,13H2,1H3,(H,26,31)/b25-21-
• InChIKey: CONXXBJAMIZQIO-DAFNUICNSA-N
• XLogP: 4.98
• TPSA: 82.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.45
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(3,4-dichlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]-3-oxopropyl]-1,3-diazaspiro[4.5]decane-2,4-dione?

The IUPAC name of 3-[3-[2-(3,4-dichlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]-3-oxopropyl]-1,3-diazaspiro[4.5]decane-2,4-dione (CID 55433677) is 3-[3-[2-(3,4-dichlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]-3-oxopropyl]-1,3-diazaspiro[4.5]decane-2,4-dione.

What is the SMILES notation for 3-[3-[2-(3,4-dichlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]-3-oxopropyl]-1,3-diazaspiro[4.5]decane-2,4-dione?

The canonical SMILES for 3-[3-[2-(3,4-dichlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]-3-oxopropyl]-1,3-diazaspiro[4.5]decane-2,4-dione is CCC1CS/C(=N\c2ccc(Cl)c(Cl)c2)N1C(=O)CCN1C(=O)NC2(CCCCC2)C1=O.

What is the InChIKey of 3-[3-[2-(3,4-dichlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]-3-oxopropyl]-1,3-diazaspiro[4.5]decane-2,4-dione?

The InChIKey is CONXXBJAMIZQIO-DAFNUICNSA-N. The full InChI is InChI=1S/C22H26Cl2N4O3S/c1-2-15-13-32-21(25-14-6-7-16(23)17(24)12-14)28(15)18(29)8-11-27-19(30)22(26-20(27)31)9-4-3-5-10-22/h6-7,12,15H,2-5,8-11,13H2,1H3,(H,26,31)/b25-21-.

What are the key properties of 3-[3-[2-(3,4-dichlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]-3-oxopropyl]-1,3-diazaspiro[4.5]decane-2,4-dione?

3-[3-[2-(3,4-dichlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]-3-oxopropyl]-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 497.45 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-(3,4-dichlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]-3-oxopropyl]-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 55433677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).