[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate

C21H25N3O5S — CID 55442585

IUPAC[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
SMILESCC(OC(=O)c1ccc(N2CCCS2(=O)=O)cc1)C(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C21H25N3O5S/c1-15(20(25)22-17-7-11-18(12-8-17)23(2)3)29-21(26)16-5-9-19(10-6-16)24-13-4-14-30(24,27)28/h5-12,15H,4,13-14H2,1-3H3,(H,22,25)
InChIKeyBZWYGNDVTCKLDN-UHFFFAOYSA-N
MW431.51 g/mol
LogP2.48
Rot. Bonds6

About [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate

[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate (PubChem CID 55442585) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate.

Molecular Properties

Compound Name[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
PubChem CID55442585
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Name[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
SMILESCC(OC(=O)c1ccc(N2CCCS2(=O)=O)cc1)C(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C21H25N3O5S/c1-15(20(25)22-17-7-11-18(12-8-17)23(2)3)29-21(26)16-5-9-19(10-6-16)24-13-4-14-30(24,27)28/h5-12,15H,4,13-14H2,1-3H3,(H,22,25)
InChIKeyBZWYGNDVTCKLDN-UHFFFAOYSA-N
XLogP2.48
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)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

[1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 55442423
4-O-[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 55308126
(1-anilino-1-oxopropan-2-yl) 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 46696009
[1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 55442446
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 46695643
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-acetamidobenzoate
CID 7949863
[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] furan-3-carboxylate
CID 42923579
[(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-fluorobenzoate
CID 2523892
(2S)-2-(4-chlorophenyl)-2-(dimethylamino)-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]acetamide
CID 92614522
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-4-methylbenzamide
CID 7627515
[2-(dimethylamino)-2-oxo-1-phenylethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 42921058
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(dimethylamino)benzoate
CID 7261315

Frequently Asked Questions

What is the IUPAC name of [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
The IUPAC name of [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate (CID 55442585) is [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate.
What is the SMILES notation for [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
The canonical SMILES for [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate is CC(OC(=O)c1ccc(N2CCCS2(=O)=O)cc1)C(=O)Nc1ccc(N(C)C)cc1.
What is the InChIKey of [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
The InChIKey is BZWYGNDVTCKLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-15(20(25)22-17-7-11-18(12-8-17)23(2)3)29-21(26)16-5-9-19(10-6-16)24-13-4-14-30(24,27)28/h5-12,15H,4,13-14H2,1-3H3,(H,22,25).
What are the key properties of [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate has a molecular weight of 431.51 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate is sourced from PubChem (CID 55442585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).