[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate

C18H23N3O7S2 — CID 4006798

IUPAC[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)NCCN2C(=O)CSC2=O)cc1
InChIInChI=1S/C18H23N3O7S2/c1-3-20(4-2)30(26,27)14-7-5-13(6-8-14)17(24)28-11-15(22)19-9-10-21-16(23)12-29-18(21)25/h5-8H,3-4,9-12H2,1-2H3,(H,19,22)
InChIKeyVVFXZKBWEKEBAV-UHFFFAOYSA-N
MW457.53 g/mol
LogP0.69
Rot. Bonds10

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

[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate (PubChem CID 4006798) has the molecular formula C18H23N3O7S2 and a molecular weight of 457.53 g/mol. Its IUPAC name is [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
PubChem CID4006798
Molecular FormulaC18H23N3O7S2
Molecular Weight457.53 g/mol
Exact Mass457.10
IUPAC Name[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)NCCN2C(=O)CSC2=O)cc1
InChIInChI=1S/C18H23N3O7S2/c1-3-20(4-2)30(26,27)14-7-5-13(6-8-14)17(24)28-11-15(22)19-9-10-21-16(23)12-29-18(21)25/h5-8H,3-4,9-12H2,1-2H3,(H,19,22)
InChIKeyVVFXZKBWEKEBAV-UHFFFAOYSA-N
XLogP0.69
TPSA130.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(Cyclopentylcarbamoylamino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 3566939
[2-(Benzylamino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2346668
[2-Oxo-2-(propan-2-ylamino)ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2363938
[2-[(4-Methylphenyl)methylamino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2431631
[2-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoate
CID 3650132
[2-Oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 5-(tert-butylsulfamoyl)-2-methylbenzoate
CID 24980423
[2-[2-(4-Fluorophenyl)ethylamino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 3877033
[2-[2-(2,4-Dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 2092922
(2-Oxo-2-pyrrolidin-1-ylethyl) 3-(methylsulfamoyl)benzoate
CID 2405143
[2-Oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-(dimethylsulfamoyl)benzoate
CID 2628337
[2-(4-Acetylpiperazin-1-yl)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 7744672
2-(2,5-Dioxopyrrolidin-1-yl)ethyl 4-(diethylsulfamoyl)benzoate
CID 1519118

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate?
The IUPAC name of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate (CID 4006798) is [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate.
What is the SMILES notation for [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate?
The canonical SMILES for [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1ccc(C(=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] 4-(diethylsulfamoyl)benzoate?
The InChIKey is VVFXZKBWEKEBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O7S2/c1-3-20(4-2)30(26,27)14-7-5-13(6-8-14)17(24)28-11-15(22)19-9-10-21-16(23)12-29-18(21)25/h5-8H,3-4,9-12H2,1-2H3,(H,19,22).
What are the key properties of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate?
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate has a molecular weight of 457.53 g/mol, XLogP of 0.69, 10 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] 4-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 4006798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).