[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-chloro-6-fluorobenzoate

C14H12ClFN2O5S — CID 7820490

IUPAC[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
SMILESO=C(COC(=O)c1c(F)cccc1Cl)NCCN1C(=O)CSC1=O
InChIInChI=1S/C14H12ClFN2O5S/c15-8-2-1-3-9(16)12(8)13(21)23-6-10(19)17-4-5-18-11(20)7-24-14(18)22/h1-3H,4-7H2,(H,17,19)
InChIKeyKWFNULYVBPBPGS-UHFFFAOYSA-N
MW374.78 g/mol
LogP1.45
Rot. Bonds6

About [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-chloro-6-fluorobenzoate

[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-chloro-6-fluorobenzoate (PubChem CID 7820490) has the molecular formula C14H12ClFN2O5S and a molecular weight of 374.78 g/mol. Its IUPAC name is [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-chloro-6-fluorobenzoate.

Molecular Properties

Compound Name[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
PubChem CID7820490
Molecular FormulaC14H12ClFN2O5S
Molecular Weight374.78 g/mol
Exact Mass374.01
IUPAC Name[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
SMILESO=C(COC(=O)c1c(F)cccc1Cl)NCCN1C(=O)CSC1=O
InChIInChI=1S/C14H12ClFN2O5S/c15-8-2-1-3-9(16)12(8)13(21)23-6-10(19)17-4-5-18-11(20)7-24-14(18)22/h1-3H,4-7H2,(H,17,19)
InChIKeyKWFNULYVBPBPGS-UHFFFAOYSA-N
XLogP1.45
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.78
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-fluorobenzoate
CID 8620305
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 7235609
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-chloro-6-fluorobenzoate
CID 8863019
[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] 4-methoxybenzoate
CID 2091957
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]acetate
CID 7878680
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-(4-fluorophenoxy)acetate
CID 7791424
[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] 1-benzothiophene-2-carboxylate
CID 8508206
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 9007208
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 9007363
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-chloro-6-fluorobenzoate
CID 7503833

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-chloro-6-fluorobenzoate?
The IUPAC name of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-chloro-6-fluorobenzoate (CID 7820490) is [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-chloro-6-fluorobenzoate.
What is the SMILES notation for [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-chloro-6-fluorobenzoate?
The canonical SMILES for [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-chloro-6-fluorobenzoate is O=C(COC(=O)c1c(F)cccc1Cl)NCCN1C(=O)CSC1=O.
What is the InChIKey of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-chloro-6-fluorobenzoate?
The InChIKey is KWFNULYVBPBPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2O5S/c15-8-2-1-3-9(16)12(8)13(21)23-6-10(19)17-4-5-18-11(20)7-24-14(18)22/h1-3H,4-7H2,(H,17,19).
What are the key properties of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-chloro-6-fluorobenzoate?
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-chloro-6-fluorobenzoate has a molecular weight of 374.78 g/mol, XLogP of 1.45, 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-chloro-6-fluorobenzoate is sourced from PubChem (CID 7820490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).