3-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazolidin-2-one

C18H22N2O4S — CID 41236885

About 3-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazolidin-2-one

3-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazolidin-2-one (PubChem CID 41236885) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is 3-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazolidin-2-one.

Molecular Properties

• Compound Name: 3-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazolidin-2-one
• PubChem CID: 41236885
• Molecular Formula: C18H22N2O4S
• Molecular Weight: 362.45 g/mol
• Exact Mass: 362.13
• IUPAC Name: 3-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazolidin-2-one
• SMILES: O=C1SCCN1CC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C18H22N2O4S/c21-17(12-19-7-10-25-18(19)22)20-6-1-3-14(20)13-4-5-15-16(11-13)24-9-2-8-23-15/h4-5,11,14H,1-3,6-10,12H2/t14-/m0/s1
• InChIKey: SLZRKPSHLWDFIT-AWEZNQCLSA-N
• XLogP: 2.68
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	362.45
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazolidin-2-one?

The IUPAC name of 3-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazolidin-2-one (CID 41236885) is 3-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazolidin-2-one.

What is the SMILES notation for 3-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazolidin-2-one?

The canonical SMILES for 3-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazolidin-2-one is O=C1SCCN1CC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCCO2.

What is the InChIKey of 3-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazolidin-2-one?

The InChIKey is SLZRKPSHLWDFIT-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22N2O4S/c21-17(12-19-7-10-25-18(19)22)20-6-1-3-14(20)13-4-5-15-16(11-13)24-9-2-8-23-15/h4-5,11,14H,1-3,6-10,12H2/t14-/m0/s1.

What are the key properties of 3-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazolidin-2-one?

3-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazolidin-2-one has a molecular weight of 362.45 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazolidin-2-one is sourced from PubChem (CID 41236885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).