2-[(5S)-3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide

C25H23N3O3S — CID 40938601

IUPAC2-[(5S)-3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C25H23N3O3S/c1-31-21-14-12-20(13-15-21)26-23(29)16-22-24(30)28(17-18-8-4-2-5-9-18)25(32-22)27-19-10-6-3-7-11-19/h2-15,22H,16-17H2,1H3,(H,26,29)/b27-25-/t22-/m0/s1
InChIKeyOCMCOXZJIRPXNS-YMVPSHTBSA-N
MW445.54 g/mol
LogP4.86
Rot. Bonds7

About 2-[(5S)-3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide

2-[(5S)-3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 40938601) has the molecular formula C25H23N3O3S and a molecular weight of 445.54 g/mol. Its IUPAC name is 2-[(5S)-3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(5S)-3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
PubChem CID40938601
Molecular FormulaC25H23N3O3S
Molecular Weight445.54 g/mol
Exact Mass445.15
IUPAC Name2-[(5S)-3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C25H23N3O3S/c1-31-21-14-12-20(13-15-21)26-23(29)16-22-24(30)28(17-18-8-4-2-5-9-18)25(32-22)27-19-10-6-3-7-11-19/h2-15,22H,16-17H2,1H3,(H,26,29)/b27-25-/t22-/m0/s1
InChIKeyOCMCOXZJIRPXNS-YMVPSHTBSA-N
XLogP4.86
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(5R)-3-benzyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 41245251
4-[[2-[2-(4-methoxyphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 4024054
N-(4-methoxyphenyl)-2-[4-oxo-2-phenylimino-3-(3-phenylpropyl)-1,3-thiazolidin-5-yl]acetamide
CID 3458943
2-(3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)-N-(4-fluorophenyl)acetamide
CID 17382438
2-[(5S)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid
CID 28776742
2-(3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)-N-(2-methoxyphenyl)acetamide
CID 42990588
2-[3-benzyl-4-oxo-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]-N-(3-methoxyphenyl)acetamide
CID 3965214
2-[(5S)-3-benzyl-4-oxo-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]-N-(3-methoxyphenyl)acetamide
CID 41242615
methyl 4-[[2-[(5S)-3-benzyl-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 41245361
2-[(5S)-3-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide
CID 41242668
N-(4-ethoxyphenyl)-2-(3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetamide
CID 21368527
ethyl 4-[[(5R)-5-(2-anilino-2-oxoethyl)-3-benzyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 41242631

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[(5S)-3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide (CID 40938601) is 2-[(5S)-3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(5S)-3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(5S)-3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)cc1.
What is the InChIKey of 2-[(5S)-3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is OCMCOXZJIRPXNS-YMVPSHTBSA-N. The full InChI is InChI=1S/C25H23N3O3S/c1-31-21-14-12-20(13-15-21)26-23(29)16-22-24(30)28(17-18-8-4-2-5-9-18)25(32-22)27-19-10-6-3-7-11-19/h2-15,22H,16-17H2,1H3,(H,26,29)/b27-25-/t22-/m0/s1.
What are the key properties of 2-[(5S)-3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide?
2-[(5S)-3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 445.54 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 40938601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).