[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 4-(diethylamino)benzoate

C18H23N3O4S2 — CID 7260755

IUPAC[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 4-(diethylamino)benzoate
SMILESCCN(CC)c1ccc(C(=O)OCC(=O)NCCN2C(=O)CSC2=S)cc1
InChIInChI=1S/C18H23N3O4S2/c1-3-20(4-2)14-7-5-13(6-8-14)17(24)25-11-15(22)19-9-10-21-16(23)12-27-18(21)26/h5-8H,3-4,9-12H2,1-2H3,(H,19,22)
InChIKeyVVWNJDDFBLBZJL-UHFFFAOYSA-N
MW409.53 g/mol
LogP1.67
Rot. Bonds9

About [2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 4-(diethylamino)benzoate

[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 4-(diethylamino)benzoate (PubChem CID 7260755) has the molecular formula C18H23N3O4S2 and a molecular weight of 409.53 g/mol. Its IUPAC name is [2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 4-(diethylamino)benzoate.

Molecular Properties

Compound Name[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 4-(diethylamino)benzoate
PubChem CID7260755
Molecular FormulaC18H23N3O4S2
Molecular Weight409.53 g/mol
Exact Mass409.11
IUPAC Name[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 4-(diethylamino)benzoate
SMILESCCN(CC)c1ccc(C(=O)OCC(=O)NCCN2C(=O)CSC2=S)cc1
InChIInChI=1S/C18H23N3O4S2/c1-3-20(4-2)14-7-5-13(6-8-14)17(24)25-11-15(22)19-9-10-21-16(23)12-27-18(21)26/h5-8H,3-4,9-12H2,1-2H3,(H,19,22)
InChIKeyVVWNJDDFBLBZJL-UHFFFAOYSA-N
XLogP1.67
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 4-(diethylamino)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-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 4-propan-2-yloxybenzoate
CID 2625173
[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 3-methylbenzoate
CID 2625083
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-ethylbenzoate
CID 7775542
[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 3-hydroxybenzoate
CID 2624987
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-methoxybenzoate
CID 2091957
[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386054
[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 3-aminopyrazine-2-carboxylate
CID 2625595
[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8511508
[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 2-(2-methylphenoxy)acetate
CID 8704927
[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 4830777
[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7792408
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 4-(diethylamino)benzoate
CID 7503780

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 4-(diethylamino)benzoate?
The IUPAC name of [2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 4-(diethylamino)benzoate (CID 7260755) is [2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 4-(diethylamino)benzoate.
What is the SMILES notation for [2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 4-(diethylamino)benzoate?
The canonical SMILES for [2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 4-(diethylamino)benzoate is CCN(CC)c1ccc(C(=O)OCC(=O)NCCN2C(=O)CSC2=S)cc1.
What is the InChIKey of [2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 4-(diethylamino)benzoate?
The InChIKey is VVWNJDDFBLBZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S2/c1-3-20(4-2)14-7-5-13(6-8-14)17(24)25-11-15(22)19-9-10-21-16(23)12-27-18(21)26/h5-8H,3-4,9-12H2,1-2H3,(H,19,22).
What are the key properties of [2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 4-(diethylamino)benzoate?
[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 4-(diethylamino)benzoate has a molecular weight of 409.53 g/mol, XLogP of 1.67, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 4-(diethylamino)benzoate is sourced from PubChem (CID 7260755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).