3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-(4-ethylphenyl)benzamide

C19H18N2O3S — CID 31401224

IUPAC3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-(4-ethylphenyl)benzamide
SMILESCCc1ccc(NC(=O)c2cccc(CN3C(=O)CSC3=O)c2)cc1
InChIInChI=1S/C19H18N2O3S/c1-2-13-6-8-16(9-7-13)20-18(23)15-5-3-4-14(10-15)11-21-17(22)12-25-19(21)24/h3-10H,2,11-12H2,1H3,(H,20,23)
InChIKeyKELQFHQDBMITIR-UHFFFAOYSA-N
MW354.43 g/mol
LogP3.70
Rot. Bonds5

About 3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-(4-ethylphenyl)benzamide

3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-(4-ethylphenyl)benzamide (PubChem CID 31401224) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is 3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-(4-ethylphenyl)benzamide.

Molecular Properties

Compound Name3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-(4-ethylphenyl)benzamide
PubChem CID31401224
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Name3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-(4-ethylphenyl)benzamide
SMILESCCc1ccc(NC(=O)c2cccc(CN3C(=O)CSC3=O)c2)cc1
InChIInChI=1S/C19H18N2O3S/c1-2-13-6-8-16(9-7-13)20-18(23)15-5-3-4-14(10-15)11-21-17(22)12-25-19(21)24/h3-10H,2,11-12H2,1H3,(H,20,23)
InChIKeyKELQFHQDBMITIR-UHFFFAOYSA-N
XLogP3.70
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromophenyl)-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide
CID 36704293
N-(4-cyclopentylsulfonylphenyl)-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide
CID 55611099
3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 55531368
N-[4-chloro-3-(diethylsulfamoyl)phenyl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide
CID 55541960
N-(2-chloro-4-fluorophenyl)-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide
CID 55542286
N-[3-(aminomethyl)pentan-3-yl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide
CID 119570514
N-(2,4-dichlorophenyl)-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide
CID 36709848
3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[3-(5-methyltetrazol-1-yl)phenyl]benzamide
CID 55676403
3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[(2R)-2-(ethylamino)propyl]benzamide
CID 120654281
3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[1-(4-propan-2-ylphenyl)ethyl]benzamide
CID 55542327
3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 55542529
N-[4-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]phenyl]-3-methylbenzamide
CID 7358047

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-(4-ethylphenyl)benzamide?
The IUPAC name of 3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-(4-ethylphenyl)benzamide (CID 31401224) is 3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-(4-ethylphenyl)benzamide.
What is the SMILES notation for 3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-(4-ethylphenyl)benzamide?
The canonical SMILES for 3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-(4-ethylphenyl)benzamide is CCc1ccc(NC(=O)c2cccc(CN3C(=O)CSC3=O)c2)cc1.
What is the InChIKey of 3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-(4-ethylphenyl)benzamide?
The InChIKey is KELQFHQDBMITIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-2-13-6-8-16(9-7-13)20-18(23)15-5-3-4-14(10-15)11-21-17(22)12-25-19(21)24/h3-10H,2,11-12H2,1H3,(H,20,23).
What are the key properties of 3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-(4-ethylphenyl)benzamide?
3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-(4-ethylphenyl)benzamide has a molecular weight of 354.43 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-(4-ethylphenyl)benzamide is sourced from PubChem (CID 31401224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).