[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2,5-dichlorobenzoate

C14H12Cl2N2O5S — CID 2411552

IUPAC[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2,5-dichlorobenzoate
SMILESO=C(COC(=O)c1cc(Cl)ccc1Cl)NCCN1C(=O)CSC1=O
InChIInChI=1S/C14H12Cl2N2O5S/c15-8-1-2-10(16)9(5-8)13(21)23-6-11(19)17-3-4-18-12(20)7-24-14(18)22/h1-2,5H,3-4,6-7H2,(H,17,19)
InChIKeyQBVKOMMYGZBRQU-UHFFFAOYSA-N
MW391.23 g/mol
LogP1.96
Rot. Bonds6

About [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2,5-dichlorobenzoate

[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2,5-dichlorobenzoate (PubChem CID 2411552) has the molecular formula C14H12Cl2N2O5S and a molecular weight of 391.23 g/mol. Its IUPAC name is [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2,5-dichlorobenzoate.

Molecular Properties

Compound Name[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2,5-dichlorobenzoate
PubChem CID2411552
Molecular FormulaC14H12Cl2N2O5S
Molecular Weight391.23 g/mol
Exact Mass389.98
IUPAC Name[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2,5-dichlorobenzoate
SMILESO=C(COC(=O)c1cc(Cl)ccc1Cl)NCCN1C(=O)CSC1=O
InChIInChI=1S/C14H12Cl2N2O5S/c15-8-1-2-10(16)9(5-8)13(21)23-6-11(19)17-3-4-18-12(20)7-24-14(18)22/h1-2,5H,3-4,6-7H2,(H,17,19)
InChIKeyQBVKOMMYGZBRQU-UHFFFAOYSA-N
XLogP1.96
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.23
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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] 2,5-dichlorobenzoate?
The IUPAC name of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2,5-dichlorobenzoate (CID 2411552) is [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2,5-dichlorobenzoate.
What is the SMILES notation for [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2,5-dichlorobenzoate?
The canonical SMILES for [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2,5-dichlorobenzoate is O=C(COC(=O)c1cc(Cl)ccc1Cl)NCCN1C(=O)CSC1=O.
What is the InChIKey of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2,5-dichlorobenzoate?
The InChIKey is QBVKOMMYGZBRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2O5S/c15-8-1-2-10(16)9(5-8)13(21)23-6-11(19)17-3-4-18-12(20)7-24-14(18)22/h1-2,5H,3-4,6-7H2,(H,17,19).
What are the key properties of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2,5-dichlorobenzoate?
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2,5-dichlorobenzoate has a molecular weight of 391.23 g/mol, XLogP of 1.96, 6 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] 2,5-dichlorobenzoate is sourced from PubChem (CID 2411552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).