[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate

C16H19NO5S2 — CID 6148544

IUPAC[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
SMILESCSc1ccc(/C=C/C(=O)OCC(=O)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C16H19NO5S2/c1-23-14-5-2-12(3-6-14)4-7-16(19)22-10-15(18)17-13-8-9-24(20,21)11-13/h2-7,13H,8-11H2,1H3,(H,17,18)/b7-4+
InChIKeyJWATXLHYIHXGFN-QPJJXVBHSA-N
MW369.46 g/mol
LogP1.27
Rot. Bonds6

About [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate (PubChem CID 6148544) has the molecular formula C16H19NO5S2 and a molecular weight of 369.46 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
PubChem CID6148544
Molecular FormulaC16H19NO5S2
Molecular Weight369.46 g/mol
Exact Mass369.07
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
SMILESCSc1ccc(/C=C/C(=O)OCC(=O)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C16H19NO5S2/c1-23-14-5-2-12(3-6-14)4-7-16(19)22-10-15(18)17-13-8-9-24(20,21)11-13/h2-7,13H,8-11H2,1H3,(H,17,18)/b7-4+
InChIKeyJWATXLHYIHXGFN-QPJJXVBHSA-N
XLogP1.27
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate 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-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate (CID 6148544) is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate is CSc1ccc(/C=C/C(=O)OCC(=O)NC2CCS(=O)(=O)C2)cc1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The InChIKey is JWATXLHYIHXGFN-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H19NO5S2/c1-23-14-5-2-12(3-6-14)4-7-16(19)22-10-15(18)17-13-8-9-24(20,21)11-13/h2-7,13H,8-11H2,1H3,(H,17,18)/b7-4+.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate has a molecular weight of 369.46 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate is sourced from PubChem (CID 6148544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).