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

C23H23N3O6S — CID 4049428

IUPACmethyl 4-[[2-[1-benzyl-3-(2-methoxy-2-oxoethyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
SMILESCOC(=O)CN1C(=S)N(Cc2ccccc2)C(=O)C1CC(=O)Nc1ccc(C(=O)OC)cc1
InChIInChI=1S/C23H23N3O6S/c1-31-20(28)14-25-18(21(29)26(23(25)33)13-15-6-4-3-5-7-15)12-19(27)24-17-10-8-16(9-11-17)22(30)32-2/h3-11,18H,12-14H2,1-2H3,(H,24,27)
InChIKeyRJXZEZWXEGHMLC-UHFFFAOYSA-N
MW469.52 g/mol
LogP1.97
Rot. Bonds8

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

methyl 4-[[2-[1-benzyl-3-(2-methoxy-2-oxoethyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate (PubChem CID 4049428) has the molecular formula C23H23N3O6S and a molecular weight of 469.52 g/mol. Its IUPAC name is methyl 4-[[2-[1-benzyl-3-(2-methoxy-2-oxoethyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[1-benzyl-3-(2-methoxy-2-oxoethyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
PubChem CID4049428
Molecular FormulaC23H23N3O6S
Molecular Weight469.52 g/mol
Exact Mass469.13
IUPAC Namemethyl 4-[[2-[1-benzyl-3-(2-methoxy-2-oxoethyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
SMILESCOC(=O)CN1C(=S)N(Cc2ccccc2)C(=O)C1CC(=O)Nc1ccc(C(=O)OC)cc1
InChIInChI=1S/C23H23N3O6S/c1-31-20(28)14-25-18(21(29)26(23(25)33)13-15-6-4-3-5-7-15)12-19(27)24-17-10-8-16(9-11-17)22(30)32-2/h3-11,18H,12-14H2,1-2H3,(H,24,27)
InChIKeyRJXZEZWXEGHMLC-UHFFFAOYSA-N
XLogP1.97
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

methyl 2-[3-benzyl-5-[2-(4-bromoanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 2892399
methyl 4-[[2-[1-benzyl-3-[(4-chlorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 4140240
methyl 4-[[2-[(4R)-5-oxo-1,3-bis(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 40971822
methyl 4-[[2-[3-(2-methoxy-2-oxoethyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 23740522
methyl 4-[[2-[(4R)-3-benzyl-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 40591736
2-[(4R)-1-benzyl-3-[(4-methoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 41015659
ethyl 4-[[2-(3-benzyl-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetyl]amino]benzoate
CID 4164457
2-[(4S)-1-benzyl-3-[(4-methoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide
CID 40922337
methyl 4-[[2-[(4R)-3-benzyl-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 40948593
ethyl 4-[[2-[(4S)-1-benzyl-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 92907478
methyl 4-[[2-[3-benzyl-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 46497514
methyl 4-[[2-[(4S)-1-[(4-fluorophenyl)methyl]-5-oxo-2-sulfanylidene-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate
CID 28748799

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[1-benzyl-3-(2-methoxy-2-oxoethyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[1-benzyl-3-(2-methoxy-2-oxoethyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate (CID 4049428) is methyl 4-[[2-[1-benzyl-3-(2-methoxy-2-oxoethyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[1-benzyl-3-(2-methoxy-2-oxoethyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[1-benzyl-3-(2-methoxy-2-oxoethyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate is COC(=O)CN1C(=S)N(Cc2ccccc2)C(=O)C1CC(=O)Nc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[2-[1-benzyl-3-(2-methoxy-2-oxoethyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?
The InChIKey is RJXZEZWXEGHMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O6S/c1-31-20(28)14-25-18(21(29)26(23(25)33)13-15-6-4-3-5-7-15)12-19(27)24-17-10-8-16(9-11-17)22(30)32-2/h3-11,18H,12-14H2,1-2H3,(H,24,27).
What are the key properties of methyl 4-[[2-[1-benzyl-3-(2-methoxy-2-oxoethyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?
methyl 4-[[2-[1-benzyl-3-(2-methoxy-2-oxoethyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate has a molecular weight of 469.52 g/mol, XLogP of 1.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[1-benzyl-3-(2-methoxy-2-oxoethyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 4049428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).