[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate

C16H18N2O6S2 — CID 8014112

IUPAC[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
SMILESCOc1cc(SC)ccc1C(=O)OCC(=O)NCCN1C(=O)CSC1=O
InChIInChI=1S/C16H18N2O6S2/c1-23-12-7-10(25-2)3-4-11(12)15(21)24-8-13(19)17-5-6-18-14(20)9-26-16(18)22/h3-4,7H,5-6,8-9H2,1-2H3,(H,17,19)
InChIKeyCYUXGAVIEPELFJ-UHFFFAOYSA-N
MW398.46 g/mol
LogP1.39
Rot. Bonds8

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

[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate (PubChem CID 8014112) has the molecular formula C16H18N2O6S2 and a molecular weight of 398.46 g/mol. Its IUPAC name is [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
PubChem CID8014112
Molecular FormulaC16H18N2O6S2
Molecular Weight398.46 g/mol
Exact Mass398.06
IUPAC Name[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
SMILESCOc1cc(SC)ccc1C(=O)OCC(=O)NCCN1C(=O)CSC1=O
InChIInChI=1S/C16H18N2O6S2/c1-23-12-7-10(25-2)3-4-11(12)15(21)24-8-13(19)17-5-6-18-14(20)9-26-16(18)22/h3-4,7H,5-6,8-9H2,1-2H3,(H,17,19)
InChIKeyCYUXGAVIEPELFJ-UHFFFAOYSA-N
XLogP1.39
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 7235609
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8620305
[2-(hexylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 9200777
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-methoxybenzoate
CID 2091957
[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 9200733
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 1-methylindole-3-carboxylate
CID 8816562
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-ethylbenzoate
CID 7775542
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-(5-chloro-2-methoxyphenyl)acetate
CID 8615797
[2-(tert-butylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 2693253
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 7648236
[2-(cyclopentylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 2338053
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 9200783

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
The IUPAC name of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate (CID 8014112) is [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate.
What is the SMILES notation for [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
The canonical SMILES for [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate is COc1cc(SC)ccc1C(=O)OCC(=O)NCCN1C(=O)CSC1=O.
What is the InChIKey of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
The InChIKey is CYUXGAVIEPELFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O6S2/c1-23-12-7-10(25-2)3-4-11(12)15(21)24-8-13(19)17-5-6-18-14(20)9-26-16(18)22/h3-4,7H,5-6,8-9H2,1-2H3,(H,17,19).
What are the key properties of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate has a molecular weight of 398.46 g/mol, XLogP of 1.39, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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-methoxy-4-methylsulfanylbenzoate is sourced from PubChem (CID 8014112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).