3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propoxy]aniline

C12H18N2O3S — CID 43619907

IUPAC3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propoxy]aniline
SMILESNc1cccc(OCCCN2CCCS2(=O)=O)c1
InChIInChI=1S/C12H18N2O3S/c13-11-4-1-5-12(10-11)17-8-2-6-14-7-3-9-18(14,15)16/h1,4-5,10H,2-3,6-9,13H2
InChIKeyZXLLYZLOAOPLNU-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.07
Rot. Bonds5

About 3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propoxy]aniline

3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propoxy]aniline (PubChem CID 43619907) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propoxy]aniline.

Molecular Properties

Compound Name3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propoxy]aniline
PubChem CID43619907
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propoxy]aniline
SMILESNc1cccc(OCCCN2CCCS2(=O)=O)c1
InChIInChI=1S/C12H18N2O3S/c13-11-4-1-5-12(10-11)17-8-2-6-14-7-3-9-18(14,15)16/h1,4-5,10H,2-3,6-9,13H2
InChIKeyZXLLYZLOAOPLNU-UHFFFAOYSA-N
XLogP1.07
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propoxy]aniline?
The IUPAC name of 3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propoxy]aniline (CID 43619907) is 3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propoxy]aniline.
What is the SMILES notation for 3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propoxy]aniline?
The canonical SMILES for 3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propoxy]aniline is Nc1cccc(OCCCN2CCCS2(=O)=O)c1.
What is the InChIKey of 3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propoxy]aniline?
The InChIKey is ZXLLYZLOAOPLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c13-11-4-1-5-12(10-11)17-8-2-6-14-7-3-9-18(14,15)16/h1,4-5,10H,2-3,6-9,13H2.
What are the key properties of 3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propoxy]aniline?
3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propoxy]aniline has a molecular weight of 270.35 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propoxy]aniline is sourced from PubChem (CID 43619907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).