2-[2-(1,3-benzodioxol-5-ylimino)-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]-N-(3-chloro-2-methylphenyl)acetamide

C21H20ClN3O4S — CID 45149195

IUPAC2-[2-(1,3-benzodioxol-5-ylimino)-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]-N-(3-chloro-2-methylphenyl)acetamide
SMILESCCN1C(=O)C(CC(=O)Nc2cccc(Cl)c2C)S/C1=N/c1ccc2c(c1)OCO2
InChIInChI=1S/C21H20ClN3O4S/c1-3-25-20(27)18(10-19(26)24-15-6-4-5-14(22)12(15)2)30-21(25)23-13-7-8-16-17(9-13)29-11-28-16/h4-9,18H,3,10-11H2,1-2H3,(H,24,26)/b23-21+
InChIKeyPNLCSIYAEJHWFO-XTQSDGFTSA-N
MW445.93 g/mol
LogP4.36
Rot. Bonds5

About 2-[2-(1,3-benzodioxol-5-ylimino)-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]-N-(3-chloro-2-methylphenyl)acetamide

2-[2-(1,3-benzodioxol-5-ylimino)-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]-N-(3-chloro-2-methylphenyl)acetamide (PubChem CID 45149195) has the molecular formula C21H20ClN3O4S and a molecular weight of 445.93 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-ylimino)-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]-N-(3-chloro-2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-ylimino)-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]-N-(3-chloro-2-methylphenyl)acetamide
PubChem CID45149195
Molecular FormulaC21H20ClN3O4S
Molecular Weight445.93 g/mol
Exact Mass445.09
IUPAC Name2-[2-(1,3-benzodioxol-5-ylimino)-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]-N-(3-chloro-2-methylphenyl)acetamide
SMILESCCN1C(=O)C(CC(=O)Nc2cccc(Cl)c2C)S/C1=N/c1ccc2c(c1)OCO2
InChIInChI=1S/C21H20ClN3O4S/c1-3-25-20(27)18(10-19(26)24-15-6-4-5-14(22)12(15)2)30-21(25)23-13-7-8-16-17(9-13)29-11-28-16/h4-9,18H,3,10-11H2,1-2H3,(H,24,26)/b23-21+
InChIKeyPNLCSIYAEJHWFO-XTQSDGFTSA-N
XLogP4.36
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.93
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-2-methylphenyl)-2-[(5R)-3-ethyl-2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 1217928
N-(2,3-dichlorophenyl)-2-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 5174487
N-(3-chloro-2-methylphenyl)-2-[(5R)-3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetamide
CID 2700436
N-(3-chloro-2-methylphenyl)-2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 3280254
N-(3-chloro-2-methylphenyl)-2-[(5S)-3-(3-morpholin-4-ylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetamide
CID 26860216
N-(1,3-benzodioxol-5-yl)-2-[(5R)-3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 1419014
2-[(5S)-2-(3-chloro-4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2,3-dimethylphenyl)acetamide
CID 1218059
N-(2,6-dimethylphenyl)-2-[2-(3,4-dimethylphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 4054994
2-[2-(3-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 21368813
2-[2-(3,5-dichlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide
CID 21368849
2-[(5R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(2,6-dimethylphenyl)acetamide
CID 2363147
2-[(5S)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(2,6-dimethylphenyl)acetamide
CID 2363142

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-ylimino)-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]-N-(3-chloro-2-methylphenyl)acetamide?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-ylimino)-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]-N-(3-chloro-2-methylphenyl)acetamide (CID 45149195) is 2-[2-(1,3-benzodioxol-5-ylimino)-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]-N-(3-chloro-2-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-ylimino)-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]-N-(3-chloro-2-methylphenyl)acetamide?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-ylimino)-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]-N-(3-chloro-2-methylphenyl)acetamide is CCN1C(=O)C(CC(=O)Nc2cccc(Cl)c2C)S/C1=N/c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-ylimino)-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]-N-(3-chloro-2-methylphenyl)acetamide?
The InChIKey is PNLCSIYAEJHWFO-XTQSDGFTSA-N. The full InChI is InChI=1S/C21H20ClN3O4S/c1-3-25-20(27)18(10-19(26)24-15-6-4-5-14(22)12(15)2)30-21(25)23-13-7-8-16-17(9-13)29-11-28-16/h4-9,18H,3,10-11H2,1-2H3,(H,24,26)/b23-21+.
What are the key properties of 2-[2-(1,3-benzodioxol-5-ylimino)-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]-N-(3-chloro-2-methylphenyl)acetamide?
2-[2-(1,3-benzodioxol-5-ylimino)-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]-N-(3-chloro-2-methylphenyl)acetamide has a molecular weight of 445.93 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-ylimino)-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]-N-(3-chloro-2-methylphenyl)acetamide is sourced from PubChem (CID 45149195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).