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

C23H27N3O4S — CID 135441909

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
SMILESCOc1ccc(CCNC(=O)CC2S/C(=N\c3cc(C)cc(C)c3)NC2=O)cc1OC
InChIInChI=1S/C23H27N3O4S/c1-14-9-15(2)11-17(10-14)25-23-26-22(28)20(31-23)13-21(27)24-8-7-16-5-6-18(29-3)19(12-16)30-4/h5-6,9-12,20H,7-8,13H2,1-4H3,(H,24,27)(H,25,26,28)
InChIKeyJXPOPAOMPJLOQR-UHFFFAOYSA-N
MW441.55 g/mol
LogP3.29
Rot. Bonds8

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide (PubChem CID 135441909) 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-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
PubChem CID135441909
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
SMILESCOc1ccc(CCNC(=O)CC2S/C(=N\c3cc(C)cc(C)c3)NC2=O)cc1OC
InChIInChI=1S/C23H27N3O4S/c1-14-9-15(2)11-17(10-14)25-23-26-22(28)20(31-23)13-21(27)24-8-7-16-5-6-18(29-3)19(12-16)30-4/h5-6,9-12,20H,7-8,13H2,1-4H3,(H,24,27)(H,25,26,28)
InChIKeyJXPOPAOMPJLOQR-UHFFFAOYSA-N
XLogP3.29
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.29
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

4-[[2-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid
CID 135417461
N-[(3,4-dimethoxyphenyl)methyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9242306
N-(2,5-dimethoxyphenyl)-2-[(5R)-2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135691504
N-(3,4-dimethoxyphenyl)-2-(4-oxo-2-prop-2-enylimino-1,3-thiazolidin-5-yl)acetamide
CID 135535522
2-[(5S)-2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methylbutyl)acetamide
CID 135618463
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-oxocyclohexyl)acetamide
CID 101465774
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-piperazin-2-ylacetamide
CID 69348391
N-[2-(4-methoxyphenyl)ethyl]-2-[(5R)-4-oxo-2-[[(2R)-oxolan-2-yl]methylimino]-1,3-thiazolidin-5-yl]acetamide
CID 135828349
3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-sulfanylidenepropanamide
CID 28942362
N-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2-(4-methylphenyl)acetamide
CID 112994021
N-(2-methoxyphenyl)-2-[(5R)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135691624
2-amino-N-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]acetamide
CID 60848971

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide (CID 135441909) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide is COc1ccc(CCNC(=O)CC2S/C(=N\c3cc(C)cc(C)c3)NC2=O)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide?
The InChIKey is JXPOPAOMPJLOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-14-9-15(2)11-17(10-14)25-23-26-22(28)20(31-23)13-21(27)24-8-7-16-5-6-18(29-3)19(12-16)30-4/h5-6,9-12,20H,7-8,13H2,1-4H3,(H,24,27)(H,25,26,28).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide has a molecular weight of 441.55 g/mol, XLogP of 3.29, 8 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-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide is sourced from PubChem (CID 135441909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).