methyl 4-[[2-[(5S)-3-benzyl-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate

C26H22FN3O4S — CID 41245361

IUPACmethyl 4-[[2-[(5S)-3-benzyl-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N\c3cccc(F)c3)N(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C26H22FN3O4S/c1-34-25(33)18-10-12-20(13-11-18)28-23(31)15-22-24(32)30(16-17-6-3-2-4-7-17)26(35-22)29-21-9-5-8-19(27)14-21/h2-14,22H,15-16H2,1H3,(H,28,31)/b29-26-/t22-/m0/s1
InChIKeyLYTJQZQHJHEORX-RPHWMWBOSA-N
MW491.54 g/mol
LogP4.77
Rot. Bonds7

About methyl 4-[[2-[(5S)-3-benzyl-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate

methyl 4-[[2-[(5S)-3-benzyl-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate (PubChem CID 41245361) has the molecular formula C26H22FN3O4S and a molecular weight of 491.54 g/mol. Its IUPAC name is methyl 4-[[2-[(5S)-3-benzyl-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(5S)-3-benzyl-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
PubChem CID41245361
Molecular FormulaC26H22FN3O4S
Molecular Weight491.54 g/mol
Exact Mass491.13
IUPAC Namemethyl 4-[[2-[(5S)-3-benzyl-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N\c3cccc(F)c3)N(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C26H22FN3O4S/c1-34-25(33)18-10-12-20(13-11-18)28-23(31)15-22-24(32)30(16-17-6-3-2-4-7-17)26(35-22)29-21-9-5-8-19(27)14-21/h2-14,22H,15-16H2,1H3,(H,28,31)/b29-26-/t22-/m0/s1
InChIKeyLYTJQZQHJHEORX-RPHWMWBOSA-N
XLogP4.77
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 54.77
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

2-(3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)-N-(4-fluorophenyl)acetamide
CID 17382438
2-[(5S)-3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 40938601
ethyl 4-[[(5R)-5-(2-anilino-2-oxoethyl)-3-benzyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 41242631
2-[(5R)-3-benzyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 41245251
2-[(5S)-2-(3-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 40719882
2-[(5R)-3-benzyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-chlorophenyl)acetamide
CID 41245307
2-[(5R)-2-(3-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 28748444
4-[[2-[2-(4-methoxyphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 4024054
2-[(5S)-3-[(4-fluorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2373063
2-[2-(3-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]-N-(4-ethylphenyl)acetamide
CID 21368812
2-(3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)-N-(2-methoxyphenyl)acetamide
CID 42990588
methyl 4-[[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 5139977

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(5S)-3-benzyl-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[(5S)-3-benzyl-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate (CID 41245361) is methyl 4-[[2-[(5S)-3-benzyl-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(5S)-3-benzyl-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(5S)-3-benzyl-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N\c3cccc(F)c3)N(Cc3ccccc3)C2=O)cc1.
What is the InChIKey of methyl 4-[[2-[(5S)-3-benzyl-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
The InChIKey is LYTJQZQHJHEORX-RPHWMWBOSA-N. The full InChI is InChI=1S/C26H22FN3O4S/c1-34-25(33)18-10-12-20(13-11-18)28-23(31)15-22-24(32)30(16-17-6-3-2-4-7-17)26(35-22)29-21-9-5-8-19(27)14-21/h2-14,22H,15-16H2,1H3,(H,28,31)/b29-26-/t22-/m0/s1.
What are the key properties of methyl 4-[[2-[(5S)-3-benzyl-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
methyl 4-[[2-[(5S)-3-benzyl-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate has a molecular weight of 491.54 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(5S)-3-benzyl-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate is sourced from PubChem (CID 41245361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).