[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-(4-methylphenyl)prop-2-enoate

C17H18N2O5S — CID 3882244

IUPAC[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(C=CC(=O)OCC(=O)NCCN2C(=O)CSC2=O)cc1
InChIInChI=1S/C17H18N2O5S/c1-12-2-4-13(5-3-12)6-7-16(22)24-10-14(20)18-8-9-19-15(21)11-25-17(19)23/h2-7H,8-11H2,1H3,(H,18,20)
InChIKeyVSKQNTCSUBWFLG-UHFFFAOYSA-N
MW362.41 g/mol
LogP1.36
Rot. Bonds7

About [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-(4-methylphenyl)prop-2-enoate

[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-(4-methylphenyl)prop-2-enoate (PubChem CID 3882244) has the molecular formula C17H18N2O5S and a molecular weight of 362.41 g/mol. Its IUPAC name is [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-(4-methylphenyl)prop-2-enoate
PubChem CID3882244
Molecular FormulaC17H18N2O5S
Molecular Weight362.41 g/mol
Exact Mass362.09
IUPAC Name[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(C=CC(=O)OCC(=O)NCCN2C(=O)CSC2=O)cc1
InChIInChI=1S/C17H18N2O5S/c1-12-2-4-13(5-3-12)6-7-16(22)24-10-14(20)18-8-9-19-15(21)11-25-17(19)23/h2-7H,8-11H2,1H3,(H,18,20)
InChIKeyVSKQNTCSUBWFLG-UHFFFAOYSA-N
XLogP1.36
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-(4-methylphenyl)prop-2-enoate?
The IUPAC name of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-(4-methylphenyl)prop-2-enoate (CID 3882244) is [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-(4-methylphenyl)prop-2-enoate.
What is the SMILES notation for [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-(4-methylphenyl)prop-2-enoate?
The canonical SMILES for [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-(4-methylphenyl)prop-2-enoate is Cc1ccc(C=CC(=O)OCC(=O)NCCN2C(=O)CSC2=O)cc1.
What is the InChIKey of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-(4-methylphenyl)prop-2-enoate?
The InChIKey is VSKQNTCSUBWFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5S/c1-12-2-4-13(5-3-12)6-7-16(22)24-10-14(20)18-8-9-19-15(21)11-25-17(19)23/h2-7H,8-11H2,1H3,(H,18,20).
What are the key properties of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-(4-methylphenyl)prop-2-enoate?
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-(4-methylphenyl)prop-2-enoate has a molecular weight of 362.41 g/mol, XLogP of 1.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 3882244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).