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

C21H23N3O3S — CID 135439824

IUPAC2-(2-benzylimino-4-oxo-1,3-thiazolidin-5-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)CC2S/C(=N\Cc3ccccc3)NC2=O)cc1
InChIInChI=1S/C21H23N3O3S/c1-27-17-9-7-15(8-10-17)11-12-22-19(25)13-18-20(26)24-21(28-18)23-14-16-5-3-2-4-6-16/h2-10,18H,11-14H2,1H3,(H,22,25)(H,23,24,26)
InChIKeyIZCHYIHMXURFAT-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.53
Rot. Bonds8

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

2-(2-benzylimino-4-oxo-1,3-thiazolidin-5-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide (PubChem CID 135439824) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-(2-benzylimino-4-oxo-1,3-thiazolidin-5-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(2-benzylimino-4-oxo-1,3-thiazolidin-5-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
PubChem CID135439824
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name2-(2-benzylimino-4-oxo-1,3-thiazolidin-5-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)CC2S/C(=N\Cc3ccccc3)NC2=O)cc1
InChIInChI=1S/C21H23N3O3S/c1-27-17-9-7-15(8-10-17)11-12-22-19(25)13-18-20(26)24-21(28-18)23-14-16-5-3-2-4-6-16/h2-10,18H,11-14H2,1H3,(H,22,25)(H,23,24,26)
InChIKeyIZCHYIHMXURFAT-UHFFFAOYSA-N
XLogP2.53
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-(phenylimino)-1,3-thiazinane-6-carboxamide
CID 3695704
(2Z)-3-benzyl-2-[(4-methoxyphenyl)imino]-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 661505
3-[2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 3141790
N-(4-methoxybenzyl)-5-oxotetrahydrothiophene-3-carboxamide
CID 3242621
(1-methyl-2,5-dioxopyrrolidin-3-yl) N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate
CID 3623574
2-(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 3900693
(2Z)-3-benzyl-2-{[2-(3,4-dimethoxyphenyl)ethyl]imino}-1,3-thiazolidin-4-one
CID 6620582
(E)-3-benzyl-2-((E)-(4-methoxybenzylidene)hydrazono)-5-propylthiazolidin-4-one
CID 16412149
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-oxo-2-(2-phenylethylimino)-1,3-thiazolidin-5-yl]acetamide
CID 135454519
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-oxo-2-propylimino-1,3-thiazolidin-5-yl)acetamide
CID 135499006
N-[2-(4-methoxyphenyl)ethyl]-2-[2-[(2-methoxyphenyl)methylimino]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135519962
N-[2-(4-methoxyphenyl)ethyl]-2-[4-oxo-2-(2-phenylethylimino)-1,3-thiazolidin-5-yl]acetamide
CID 135521565

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzylimino-4-oxo-1,3-thiazolidin-5-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-(2-benzylimino-4-oxo-1,3-thiazolidin-5-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide (CID 135439824) is 2-(2-benzylimino-4-oxo-1,3-thiazolidin-5-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(2-benzylimino-4-oxo-1,3-thiazolidin-5-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-(2-benzylimino-4-oxo-1,3-thiazolidin-5-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide is COc1ccc(CCNC(=O)CC2S/C(=N\Cc3ccccc3)NC2=O)cc1.
What is the InChIKey of 2-(2-benzylimino-4-oxo-1,3-thiazolidin-5-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide?
The InChIKey is IZCHYIHMXURFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-27-17-9-7-15(8-10-17)11-12-22-19(25)13-18-20(26)24-21(28-18)23-14-16-5-3-2-4-6-16/h2-10,18H,11-14H2,1H3,(H,22,25)(H,23,24,26).
What are the key properties of 2-(2-benzylimino-4-oxo-1,3-thiazolidin-5-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide?
2-(2-benzylimino-4-oxo-1,3-thiazolidin-5-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide has a molecular weight of 397.50 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzylimino-4-oxo-1,3-thiazolidin-5-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 135439824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).