N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-oxo-2-(2-phenylethylimino)-1,3-thiazolidin-5-yl]acetamide

C23H27N3O4S — CID 135454519

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-oxo-2-(2-phenylethylimino)-1,3-thiazolidin-5-yl]acetamide
SMILESCOc1ccc(CCNC(=O)CC2S/C(=N/CCc3ccccc3)NC2=O)cc1OC
InChIInChI=1S/C23H27N3O4S/c1-29-18-9-8-17(14-19(18)30-2)11-12-24-21(27)15-20-22(28)26-23(31-20)25-13-10-16-6-4-3-5-7-16/h3-9,14,20H,10-13,15H2,1-2H3,(H,24,27)(H,25,26,28)
InChIKeyKPCKNAMUXGDGQT-UHFFFAOYSA-N
MW441.55 g/mol
LogP2.58
Rot. Bonds10

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-oxo-2-(2-phenylethylimino)-1,3-thiazolidin-5-yl]acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-oxo-2-(2-phenylethylimino)-1,3-thiazolidin-5-yl]acetamide (PubChem CID 135454519) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-oxo-2-(2-phenylethylimino)-1,3-thiazolidin-5-yl]acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-oxo-2-(2-phenylethylimino)-1,3-thiazolidin-5-yl]acetamide
PubChem CID135454519
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-oxo-2-(2-phenylethylimino)-1,3-thiazolidin-5-yl]acetamide
SMILESCOc1ccc(CCNC(=O)CC2S/C(=N/CCc3ccccc3)NC2=O)cc1OC
InChIInChI=1S/C23H27N3O4S/c1-29-18-9-8-17(14-19(18)30-2)11-12-24-21(27)15-20-22(28)26-23(31-20)25-13-10-16-6-4-3-5-7-16/h3-9,14,20H,10-13,15H2,1-2H3,(H,24,27)(H,25,26,28)
InChIKeyKPCKNAMUXGDGQT-UHFFFAOYSA-N
XLogP2.58
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(1-methyl-1H-tetrazol-5-yl)thio]acetamide
CID 972442
N1-(1,3-thiazolan-2-yliden)-2-(3,4-dimethoxyphenyl)ethan-1-amine
CID 2731061
N-cyclohexyl-N'-[2-(3,4-dimethoxyphenyl)ethyl]butanediamide
CID 5193847
N-[2-(3,4-Dimethoxy-phenyl)-ethyl]-2-(4-hydroxy-5-isobutyl-6-oxo-1,6-dihydro-pyrimidin-2-ylsulfanyl)-acetamide
CID 650634
2-(2-Amino-6-hydroxy-pyrimidin-4-ylsulfanyl)-N-[2-(3,4-dimethoxy-phenyl)-ethyl]-acetamide
CID 651881
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 1073906
2-{[2-(3,4-Dimethoxyphenyl)ethyl]imino}-3-methyl-1,3-thiazolidin-4-one
CID 1356516
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylsulfanylpropanamide
CID 2950275
3-[2-(3,4-Dimethoxy-phenyl)-ethyl]-2-[(Z)-4-methoxy-phenylimino]-4-oxo-[1,3]thiazinane-6-carboxylic acid amide
CID 3141791
(2Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-fluorophenyl)imino]-4-oxo-1,3-thiazinane-6-carboxamide
CID 3141795
(2Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-fluorophenyl)imino]-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 3141796
2-(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 3900693

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-oxo-2-(2-phenylethylimino)-1,3-thiazolidin-5-yl]acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-oxo-2-(2-phenylethylimino)-1,3-thiazolidin-5-yl]acetamide (CID 135454519) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-oxo-2-(2-phenylethylimino)-1,3-thiazolidin-5-yl]acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-oxo-2-(2-phenylethylimino)-1,3-thiazolidin-5-yl]acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-oxo-2-(2-phenylethylimino)-1,3-thiazolidin-5-yl]acetamide is COc1ccc(CCNC(=O)CC2S/C(=N/CCc3ccccc3)NC2=O)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-oxo-2-(2-phenylethylimino)-1,3-thiazolidin-5-yl]acetamide?
The InChIKey is KPCKNAMUXGDGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-29-18-9-8-17(14-19(18)30-2)11-12-24-21(27)15-20-22(28)26-23(31-20)25-13-10-16-6-4-3-5-7-16/h3-9,14,20H,10-13,15H2,1-2H3,(H,24,27)(H,25,26,28).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-oxo-2-(2-phenylethylimino)-1,3-thiazolidin-5-yl]acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-oxo-2-(2-phenylethylimino)-1,3-thiazolidin-5-yl]acetamide has a molecular weight of 441.55 g/mol, XLogP of 2.58, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-oxo-2-(2-phenylethylimino)-1,3-thiazolidin-5-yl]acetamide is sourced from PubChem (CID 135454519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).