N-(3-chloro-2-methylphenyl)-2-[(5S)-2-(2-ethyl-6-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide

C21H22ClN3O2S — CID 135704885

IUPACN-(3-chloro-2-methylphenyl)-2-[(5S)-2-(2-ethyl-6-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
SMILESCCc1cccc(C)c1/N=C1/NC(=O)[C@H](CC(=O)Nc2cccc(Cl)c2C)S1
InChIInChI=1S/C21H22ClN3O2S/c1-4-14-8-5-7-12(2)19(14)24-21-25-20(27)17(28-21)11-18(26)23-16-10-6-9-15(22)13(16)3/h5-10,17H,4,11H2,1-3H3,(H,23,26)(H,24,25,27)/t17-/m0/s1
InChIKeyLCBLSHXVEGEQAC-KRWDZBQOSA-N
MW415.95 g/mol
LogP4.77
Rot. Bonds5

About N-(3-chloro-2-methylphenyl)-2-[(5S)-2-(2-ethyl-6-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide

N-(3-chloro-2-methylphenyl)-2-[(5S)-2-(2-ethyl-6-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide (PubChem CID 135704885) has the molecular formula C21H22ClN3O2S and a molecular weight of 415.95 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-[(5S)-2-(2-ethyl-6-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-2-[(5S)-2-(2-ethyl-6-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
PubChem CID135704885
Molecular FormulaC21H22ClN3O2S
Molecular Weight415.95 g/mol
Exact Mass415.11
IUPAC NameN-(3-chloro-2-methylphenyl)-2-[(5S)-2-(2-ethyl-6-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
SMILESCCc1cccc(C)c1/N=C1/NC(=O)[C@H](CC(=O)Nc2cccc(Cl)c2C)S1
InChIInChI=1S/C21H22ClN3O2S/c1-4-14-8-5-7-12(2)19(14)24-21-25-20(27)17(28-21)11-18(26)23-16-10-6-9-15(22)13(16)3/h5-10,17H,4,11H2,1-3H3,(H,23,26)(H,24,25,27)/t17-/m0/s1
InChIKeyLCBLSHXVEGEQAC-KRWDZBQOSA-N
XLogP4.77
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.95
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(5R)-2-(2,6-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methylphenyl)acetamide
CID 135692169
2-[(5S)-2-(2,6-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methylphenyl)acetamide
CID 135692170
N-(3-chloro-2-methylphenyl)-2-[(5R)-2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135691582
2-[(5R)-2-(2,6-diethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide
CID 135725296
2-[(5S)-2-tert-butylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-chloro-2-methylphenyl)acetamide
CID 135691951
2-[(5R)-2-[(2R)-butan-2-yl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-chloro-2-methylphenyl)acetamide
CID 135673097
2-[(5R)-2-(2,6-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-naphthalen-1-ylacetamide
CID 135692156
N-(3-chloro-2-methylphenyl)-2-[(2E,5S)-4-oxo-2-(phenylhydrazinylidene)-1,3-thiazolidin-5-yl]acetamide
CID 135618405
2-[(5S)-2-(2,6-diethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methoxyphenyl)acetamide
CID 135725287
N-(3-chloro-2-methylphenyl)-2-[(5S)-2-(3-methylbutylimino)-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135691749
2-[(5S)-2-(2,6-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methoxyphenyl)acetamide
CID 135692137
N-(3-chloro-2-methylphenyl)-2-[(2Z)-2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135736524

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-2-[(5S)-2-(2-ethyl-6-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-2-[(5S)-2-(2-ethyl-6-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide (CID 135704885) is N-(3-chloro-2-methylphenyl)-2-[(5S)-2-(2-ethyl-6-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-2-[(5S)-2-(2-ethyl-6-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-[(5S)-2-(2-ethyl-6-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide is CCc1cccc(C)c1/N=C1/NC(=O)[C@H](CC(=O)Nc2cccc(Cl)c2C)S1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-2-[(5S)-2-(2-ethyl-6-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide?
The InChIKey is LCBLSHXVEGEQAC-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22ClN3O2S/c1-4-14-8-5-7-12(2)19(14)24-21-25-20(27)17(28-21)11-18(26)23-16-10-6-9-15(22)13(16)3/h5-10,17H,4,11H2,1-3H3,(H,23,26)(H,24,25,27)/t17-/m0/s1.
What are the key properties of N-(3-chloro-2-methylphenyl)-2-[(5S)-2-(2-ethyl-6-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide?
N-(3-chloro-2-methylphenyl)-2-[(5S)-2-(2-ethyl-6-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide has a molecular weight of 415.95 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-2-[(5S)-2-(2-ethyl-6-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide is sourced from PubChem (CID 135704885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).