methyl 4-[[2-[3-benzyl-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate

C26H22FN3O4S — CID 46497514

IUPACmethyl 4-[[2-[3-benzyl-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CC2C(=O)N(c3ccc(F)cc3)C(=S)N2Cc2ccccc2)cc1
InChIInChI=1S/C26H22FN3O4S/c1-34-25(33)18-7-11-20(12-8-18)28-23(31)15-22-24(32)30(21-13-9-19(27)10-14-21)26(35)29(22)16-17-5-3-2-4-6-17/h2-14,22H,15-16H2,1H3,(H,28,31)
InChIKeyQQTPUUSBRKJYCB-UHFFFAOYSA-N
MW491.54 g/mol
LogP4.14
Rot. Bonds7

About methyl 4-[[2-[3-benzyl-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate

methyl 4-[[2-[3-benzyl-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate (PubChem CID 46497514) has the molecular formula C26H22FN3O4S and a molecular weight of 491.54 g/mol. Its IUPAC name is methyl 4-[[2-[3-benzyl-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[3-benzyl-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
PubChem CID46497514
Molecular FormulaC26H22FN3O4S
Molecular Weight491.54 g/mol
Exact Mass491.13
IUPAC Namemethyl 4-[[2-[3-benzyl-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CC2C(=O)N(c3ccc(F)cc3)C(=S)N2Cc2ccccc2)cc1
InChIInChI=1S/C26H22FN3O4S/c1-34-25(33)18-7-11-20(12-8-18)28-23(31)15-22-24(32)30(21-13-9-19(27)10-14-21)26(35)29(22)16-17-5-3-2-4-6-17/h2-14,22H,15-16H2,1H3,(H,28,31)
InChIKeyQQTPUUSBRKJYCB-UHFFFAOYSA-N
XLogP4.14
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[[2-[3-benzyl-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[2-[(4R)-3-benzyl-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 40948593
2-[3-benzyl-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide
CID 3681133
N-(4-fluorophenyl)-2-[(4S)-3-[(4-methoxyphenyl)methyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 1347932
2-[3-[(4-fluorophenyl)methyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 3750214
methyl 4-[[2-[1-(4-chlorophenyl)-3-[(4-chlorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 3375224
ethyl 4-[(4S)-4-[2-(4-fluoroanilino)-2-oxoethyl]-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-1-yl]benzoate
CID 41001876
ethyl 4-[(4R)-4-[2-(4-fluoroanilino)-2-oxoethyl]-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-1-yl]benzoate
CID 41001877
methyl 4-[[2-[(4R)-3-benzyl-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 40591736
ethyl 4-[[2-[(4S)-1-(4-fluorophenyl)-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 41201267
2-[3-[(4-fluorophenyl)methyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]-N-(4-iodophenyl)acetamide
CID 3572645
2-[1-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 4548669
methyl 4-[[2-[5-oxo-1-phenyl-3-(3-phenylpropyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 4155392

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[3-benzyl-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[3-benzyl-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate (CID 46497514) is methyl 4-[[2-[3-benzyl-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[3-benzyl-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[3-benzyl-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CC2C(=O)N(c3ccc(F)cc3)C(=S)N2Cc2ccccc2)cc1.
What is the InChIKey of methyl 4-[[2-[3-benzyl-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?
The InChIKey is QQTPUUSBRKJYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O4S/c1-34-25(33)18-7-11-20(12-8-18)28-23(31)15-22-24(32)30(21-13-9-19(27)10-14-21)26(35)29(22)16-17-5-3-2-4-6-17/h2-14,22H,15-16H2,1H3,(H,28,31).
What are the key properties of methyl 4-[[2-[3-benzyl-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?
methyl 4-[[2-[3-benzyl-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate has a molecular weight of 491.54 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[3-benzyl-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 46497514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).