2-[2-(furan-3-ylmethylamino)ethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one

C11H16N2O4S — CID 79886436

IUPAC2-[2-(furan-3-ylmethylamino)ethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC1(C)C(=O)N(CCNCc2ccoc2)S1(=O)=O
InChIInChI=1S/C11H16N2O4S/c1-11(2)10(14)13(18(11,15)16)5-4-12-7-9-3-6-17-8-9/h3,6,8,12H,4-5,7H2,1-2H3
InChIKeyWPUCIVMSRFCXGO-UHFFFAOYSA-N
MW272.33 g/mol
LogP0.32
Rot. Bonds5

About 2-[2-(furan-3-ylmethylamino)ethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one

2-[2-(furan-3-ylmethylamino)ethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one (PubChem CID 79886436) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is 2-[2-(furan-3-ylmethylamino)ethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one.

Molecular Properties

Compound Name2-[2-(furan-3-ylmethylamino)ethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
PubChem CID79886436
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC Name2-[2-(furan-3-ylmethylamino)ethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC1(C)C(=O)N(CCNCc2ccoc2)S1(=O)=O
InChIInChI=1S/C11H16N2O4S/c1-11(2)10(14)13(18(11,15)16)5-4-12-7-9-3-6-17-8-9/h3,6,8,12H,4-5,7H2,1-2H3
InChIKeyWPUCIVMSRFCXGO-UHFFFAOYSA-N
XLogP0.32
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-(furan-3-ylmethylamino)ethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(furan-3-ylmethylamino)ethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The IUPAC name of 2-[2-(furan-3-ylmethylamino)ethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one (CID 79886436) is 2-[2-(furan-3-ylmethylamino)ethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one.
What is the SMILES notation for 2-[2-(furan-3-ylmethylamino)ethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The canonical SMILES for 2-[2-(furan-3-ylmethylamino)ethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one is CC1(C)C(=O)N(CCNCc2ccoc2)S1(=O)=O.
What is the InChIKey of 2-[2-(furan-3-ylmethylamino)ethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The InChIKey is WPUCIVMSRFCXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S/c1-11(2)10(14)13(18(11,15)16)5-4-12-7-9-3-6-17-8-9/h3,6,8,12H,4-5,7H2,1-2H3.
What are the key properties of 2-[2-(furan-3-ylmethylamino)ethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
2-[2-(furan-3-ylmethylamino)ethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one has a molecular weight of 272.33 g/mol, XLogP of 0.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(furan-3-ylmethylamino)ethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one is sourced from PubChem (CID 79886436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).