[2-[[2-(3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetyl]amino]phenyl] acetate

C21H21N3O4S — CID 21368536

IUPAC[2-[[2-(3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetyl]amino]phenyl] acetate
SMILESCCN1C(=O)C(CC(=O)Nc2ccccc2OC(C)=O)S/C1=N\c1ccccc1
InChIInChI=1S/C21H21N3O4S/c1-3-24-20(27)18(29-21(24)22-15-9-5-4-6-10-15)13-19(26)23-16-11-7-8-12-17(16)28-14(2)25/h4-12,18H,3,13H2,1-2H3,(H,23,26)/b22-21-
InChIKeyFLXCLHFHYSUIMS-DQRAZIAOSA-N
MW411.48 g/mol
LogP3.59
Rot. Bonds6

About [2-[[2-(3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetyl]amino]phenyl] acetate

[2-[[2-(3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetyl]amino]phenyl] acetate (PubChem CID 21368536) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is [2-[[2-(3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetyl]amino]phenyl] acetate.

Molecular Properties

Compound Name[2-[[2-(3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetyl]amino]phenyl] acetate
PubChem CID21368536
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name[2-[[2-(3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetyl]amino]phenyl] acetate
SMILESCCN1C(=O)C(CC(=O)Nc2ccccc2OC(C)=O)S/C1=N\c1ccccc1
InChIInChI=1S/C21H21N3O4S/c1-3-24-20(27)18(29-21(24)22-15-9-5-4-6-10-15)13-19(26)23-16-11-7-8-12-17(16)28-14(2)25/h4-12,18H,3,13H2,1-2H3,(H,23,26)/b22-21-
InChIKeyFLXCLHFHYSUIMS-DQRAZIAOSA-N
XLogP3.59
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[[2-[3-ethyl-2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]phenyl] acetate
CID 21368695
[2-[[2-[(2E)-3-ethyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-yl]acetyl]amino]phenyl] acetate
CID 21368987
[2-[[2-[(5R)-2-(4-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]phenyl] acetate
CID 1221428
2-(3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)-N-(2-methoxyphenyl)acetamide
CID 42990588
N-(2,4-dimethylphenyl)-2-[(5S)-3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetamide
CID 7324019
2-[(5R)-3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methoxyphenyl)acetamide
CID 7318576
N-(4-ethoxyphenyl)-2-(3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetamide
CID 21368527
2-[(5S)-3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid
CID 7176491
2-[(5S)-3-ethyl-2-(4-iodophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 41244800
N-(2-methoxyphenyl)-2-[(5R)-2-(4-methoxyphenyl)imino-3-[(2-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 25402558
2-[(5S)-3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetate
CID 7176490
2-[3-butyl-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methoxyphenyl)acetamide
CID 42990670

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetyl]amino]phenyl] acetate?
The IUPAC name of [2-[[2-(3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetyl]amino]phenyl] acetate (CID 21368536) is [2-[[2-(3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetyl]amino]phenyl] acetate.
What is the SMILES notation for [2-[[2-(3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetyl]amino]phenyl] acetate?
The canonical SMILES for [2-[[2-(3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetyl]amino]phenyl] acetate is CCN1C(=O)C(CC(=O)Nc2ccccc2OC(C)=O)S/C1=N\c1ccccc1.
What is the InChIKey of [2-[[2-(3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetyl]amino]phenyl] acetate?
The InChIKey is FLXCLHFHYSUIMS-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-3-24-20(27)18(29-21(24)22-15-9-5-4-6-10-15)13-19(26)23-16-11-7-8-12-17(16)28-14(2)25/h4-12,18H,3,13H2,1-2H3,(H,23,26)/b22-21-.
What are the key properties of [2-[[2-(3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetyl]amino]phenyl] acetate?
[2-[[2-(3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetyl]amino]phenyl] acetate has a molecular weight of 411.48 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetyl]amino]phenyl] acetate is sourced from PubChem (CID 21368536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).