2-benzyl-4-(2,5-dihydropyrrol-1-yl)-1,2-thiazolidine 1,1-dioxide

C14H18N2O2S — CID 51359876

IUPAC2-benzyl-4-(2,5-dihydropyrrol-1-yl)-1,2-thiazolidine 1,1-dioxide
SMILESO=S1(=O)CC(N2CC=CC2)CN1Cc1ccccc1
InChIInChI=1S/C14H18N2O2S/c17-19(18)12-14(15-8-4-5-9-15)11-16(19)10-13-6-2-1-3-7-13/h1-7,14H,8-12H2
InChIKeyNTKPCMVUBKPMQJ-UHFFFAOYSA-N
MW278.38 g/mol
LogP1.07
Rot. Bonds3

About 2-benzyl-4-(2,5-dihydropyrrol-1-yl)-1,2-thiazolidine 1,1-dioxide

2-benzyl-4-(2,5-dihydropyrrol-1-yl)-1,2-thiazolidine 1,1-dioxide (PubChem CID 51359876) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 2-benzyl-4-(2,5-dihydropyrrol-1-yl)-1,2-thiazolidine 1,1-dioxide.

Molecular Properties

Compound Name2-benzyl-4-(2,5-dihydropyrrol-1-yl)-1,2-thiazolidine 1,1-dioxide
PubChem CID51359876
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name2-benzyl-4-(2,5-dihydropyrrol-1-yl)-1,2-thiazolidine 1,1-dioxide
SMILESO=S1(=O)CC(N2CC=CC2)CN1Cc1ccccc1
InChIInChI=1S/C14H18N2O2S/c17-19(18)12-14(15-8-4-5-9-15)11-16(19)10-13-6-2-1-3-7-13/h1-7,14H,8-12H2
InChIKeyNTKPCMVUBKPMQJ-UHFFFAOYSA-N
XLogP1.07
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(2,5-dihydropyrrol-1-yl)-1,2-thiazolidine 1,1-dioxide?
The IUPAC name of 2-benzyl-4-(2,5-dihydropyrrol-1-yl)-1,2-thiazolidine 1,1-dioxide (CID 51359876) is 2-benzyl-4-(2,5-dihydropyrrol-1-yl)-1,2-thiazolidine 1,1-dioxide.
What is the SMILES notation for 2-benzyl-4-(2,5-dihydropyrrol-1-yl)-1,2-thiazolidine 1,1-dioxide?
The canonical SMILES for 2-benzyl-4-(2,5-dihydropyrrol-1-yl)-1,2-thiazolidine 1,1-dioxide is O=S1(=O)CC(N2CC=CC2)CN1Cc1ccccc1.
What is the InChIKey of 2-benzyl-4-(2,5-dihydropyrrol-1-yl)-1,2-thiazolidine 1,1-dioxide?
The InChIKey is NTKPCMVUBKPMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c17-19(18)12-14(15-8-4-5-9-15)11-16(19)10-13-6-2-1-3-7-13/h1-7,14H,8-12H2.
What are the key properties of 2-benzyl-4-(2,5-dihydropyrrol-1-yl)-1,2-thiazolidine 1,1-dioxide?
2-benzyl-4-(2,5-dihydropyrrol-1-yl)-1,2-thiazolidine 1,1-dioxide has a molecular weight of 278.38 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(2,5-dihydropyrrol-1-yl)-1,2-thiazolidine 1,1-dioxide is sourced from PubChem (CID 51359876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).