[2-[[2-[(5R)-2-(4-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]phenyl] acetate

C20H18FN3O4S — CID 1221428

IUPAC[2-[[2-[(5R)-2-(4-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]phenyl] acetate
SMILESCC(=O)Oc1ccccc1NC(=O)C[C@H]1S/C(=N/c2ccc(F)cc2)N(C)C1=O
InChIInChI=1S/C20H18FN3O4S/c1-12(25)28-16-6-4-3-5-15(16)23-18(26)11-17-19(27)24(2)20(29-17)22-14-9-7-13(21)8-10-14/h3-10,17H,11H2,1-2H3,(H,23,26)/b22-20+/t17-/m1/s1
InChIKeyBZMUNIQZABYXLJ-MBOBHEEDSA-N
MW415.45 g/mol
LogP3.34
Rot. Bonds5

About [2-[[2-[(5R)-2-(4-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]phenyl] acetate

[2-[[2-[(5R)-2-(4-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]phenyl] acetate (PubChem CID 1221428) has the molecular formula C20H18FN3O4S and a molecular weight of 415.45 g/mol. Its IUPAC name is [2-[[2-[(5R)-2-(4-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]phenyl] acetate.

Molecular Properties

Compound Name[2-[[2-[(5R)-2-(4-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]phenyl] acetate
PubChem CID1221428
Molecular FormulaC20H18FN3O4S
Molecular Weight415.45 g/mol
Exact Mass415.10
IUPAC Name[2-[[2-[(5R)-2-(4-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]phenyl] acetate
SMILESCC(=O)Oc1ccccc1NC(=O)C[C@H]1S/C(=N/c2ccc(F)cc2)N(C)C1=O
InChIInChI=1S/C20H18FN3O4S/c1-12(25)28-16-6-4-3-5-15(16)23-18(26)11-17-19(27)24(2)20(29-17)22-14-9-7-13(21)8-10-14/h3-10,17H,11H2,1-2H3,(H,23,26)/b22-20+/t17-/m1/s1
InChIKeyBZMUNIQZABYXLJ-MBOBHEEDSA-N
XLogP3.34
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.34
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'}

Analyze [2-[[2-[(5R)-2-(4-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]phenyl] acetate with MolForge

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Related Compounds

[2-[[2-(3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetyl]amino]phenyl] acetate
CID 21368536
methyl 4-[[5-[2-(2-methoxyanilino)-2-oxoethyl]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 3886805
2-[(5R)-2-(4-fluorophenyl)imino-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methoxyphenyl)acetamide
CID 28776539
methyl 4-[[(5S)-5-[2-(2-chloroanilino)-2-oxoethyl]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 41242632
2-(3-methyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)-N-phenylacetamide
CID 17385719
2-[(5S)-3-methyl-4-oxo-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-5-yl]-N-(2-methylphenyl)acetamide
CID 9429999
N-(4-fluorophenyl)-2-[(5R)-2-(2-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 1280340
[2-[[2-[3-ethyl-2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]phenyl] acetate
CID 21368695
2-[2-(4-bromophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 4984913
N-(4-fluorophenyl)-2-[(5S)-2-(3-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 7318124
N-(2-bromophenyl)-2-[2-(3,5-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 45143363
2-[2-(4-iodophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 17382439

Frequently Asked Questions

What is the IUPAC name of [2-[[2-[(5R)-2-(4-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]phenyl] acetate?
The IUPAC name of [2-[[2-[(5R)-2-(4-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]phenyl] acetate (CID 1221428) is [2-[[2-[(5R)-2-(4-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]phenyl] acetate.
What is the SMILES notation for [2-[[2-[(5R)-2-(4-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]phenyl] acetate?
The canonical SMILES for [2-[[2-[(5R)-2-(4-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]phenyl] acetate is CC(=O)Oc1ccccc1NC(=O)C[C@H]1S/C(=N/c2ccc(F)cc2)N(C)C1=O.
What is the InChIKey of [2-[[2-[(5R)-2-(4-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]phenyl] acetate?
The InChIKey is BZMUNIQZABYXLJ-MBOBHEEDSA-N. The full InChI is InChI=1S/C20H18FN3O4S/c1-12(25)28-16-6-4-3-5-15(16)23-18(26)11-17-19(27)24(2)20(29-17)22-14-9-7-13(21)8-10-14/h3-10,17H,11H2,1-2H3,(H,23,26)/b22-20+/t17-/m1/s1.
What are the key properties of [2-[[2-[(5R)-2-(4-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]phenyl] acetate?
[2-[[2-[(5R)-2-(4-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]phenyl] acetate has a molecular weight of 415.45 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-[(5R)-2-(4-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]phenyl] acetate is sourced from PubChem (CID 1221428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).