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

C16H15ClN2O5S — CID 2410395

IUPAC[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(Cl)cc1)NCCN1C(=O)CSC1=O
InChIInChI=1S/C16H15ClN2O5S/c17-12-4-1-11(2-5-12)3-6-15(22)24-9-13(20)18-7-8-19-14(21)10-25-16(19)23/h1-6H,7-10H2,(H,18,20)/b6-3+
InChIKeyLVFDCVKRVLQBIO-ZZXKWVIFSA-N
MW382.83 g/mol
LogP1.71
Rot. Bonds7

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

[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate (PubChem CID 2410395) has the molecular formula C16H15ClN2O5S and a molecular weight of 382.83 g/mol. Its IUPAC name is [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
PubChem CID2410395
Molecular FormulaC16H15ClN2O5S
Molecular Weight382.83 g/mol
Exact Mass382.04
IUPAC Name[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(Cl)cc1)NCCN1C(=O)CSC1=O
InChIInChI=1S/C16H15ClN2O5S/c17-12-4-1-11(2-5-12)3-6-15(22)24-9-13(20)18-7-8-19-14(21)10-25-16(19)23/h1-6H,7-10H2,(H,18,20)/b6-3+
InChIKeyLVFDCVKRVLQBIO-ZZXKWVIFSA-N
XLogP1.71
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.83
LogP ≤ 51.71
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] (E)-3-(4-chlorophenyl)prop-2-enoate?
The IUPAC name of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate (CID 2410395) is [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The canonical SMILES for [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccc(Cl)cc1)NCCN1C(=O)CSC1=O.
What is the InChIKey of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The InChIKey is LVFDCVKRVLQBIO-ZZXKWVIFSA-N. The full InChI is InChI=1S/C16H15ClN2O5S/c17-12-4-1-11(2-5-12)3-6-15(22)24-9-13(20)18-7-8-19-14(21)10-25-16(19)23/h1-6H,7-10H2,(H,18,20)/b6-3+.
What are the key properties of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 382.83 g/mol, XLogP of 1.71, 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] (E)-3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 2410395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).