methyl 4-[[2-[(4R)-3-(furan-2-ylmethyl)-5-oxo-1-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate

C21H21N3O5S — CID 26524821

IUPACmethyl 4-[[2-[(4R)-3-(furan-2-ylmethyl)-5-oxo-1-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
SMILESC=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C(=O)OC)cc2)N(Cc2ccco2)C1=S
InChIInChI=1S/C21H21N3O5S/c1-3-10-23-19(26)17(24(21(23)30)13-16-5-4-11-29-16)12-18(25)22-15-8-6-14(7-9-15)20(27)28-2/h3-9,11,17H,1,10,12-13H2,2H3,(H,22,25)/t17-/m1/s1
InChIKeyVOZWBRAAILOFGU-QGZVFWFLSA-N
MW427.48 g/mol
LogP2.58
Rot. Bonds8

About methyl 4-[[2-[(4R)-3-(furan-2-ylmethyl)-5-oxo-1-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate

methyl 4-[[2-[(4R)-3-(furan-2-ylmethyl)-5-oxo-1-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate (PubChem CID 26524821) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is methyl 4-[[2-[(4R)-3-(furan-2-ylmethyl)-5-oxo-1-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(4R)-3-(furan-2-ylmethyl)-5-oxo-1-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
PubChem CID26524821
Molecular FormulaC21H21N3O5S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC Namemethyl 4-[[2-[(4R)-3-(furan-2-ylmethyl)-5-oxo-1-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
SMILESC=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C(=O)OC)cc2)N(Cc2ccco2)C1=S
InChIInChI=1S/C21H21N3O5S/c1-3-10-23-19(26)17(24(21(23)30)13-16-5-4-11-29-16)12-18(25)22-15-8-6-14(7-9-15)20(27)28-2/h3-9,11,17H,1,10,12-13H2,2H3,(H,22,25)/t17-/m1/s1
InChIKeyVOZWBRAAILOFGU-QGZVFWFLSA-N
XLogP2.58
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[[2-[(4R)-3-(furan-2-ylmethyl)-5-oxo-1-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[[2-[(4S)-1-(4-chlorophenyl)-3-(furan-2-ylmethyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate
CID 40774523
N-(4-fluorophenyl)-2-[(4S)-3-(furan-2-ylmethyl)-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 42559181
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-[1-benzyl-3-(2-methoxy-2-oxoethyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 4049428
methyl 4-[[2-[1-ethyl-3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 53296024
methyl 4-[[2-[(4R)-3-benzyl-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 40591736
ethyl 4-[[2-[(4R)-1-[(4-fluorophenyl)methyl]-5-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 27101217
methyl 4-[[2-[(4S)-1-[(4-fluorophenyl)methyl]-5-oxo-2-sulfanylidene-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate
CID 28748799
4-[[3-ethyl-5-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate
CID 53296023
methyl 4-[[2-[(4R)-1-(4-methylphenyl)-2,5-dioxo-3-prop-2-enylimidazolidin-4-yl]acetyl]amino]benzoate
CID 7326054
N-(4-chlorophenyl)-2-[(4R)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-1-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 26525219

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(4R)-3-(furan-2-ylmethyl)-5-oxo-1-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[(4R)-3-(furan-2-ylmethyl)-5-oxo-1-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate (CID 26524821) is methyl 4-[[2-[(4R)-3-(furan-2-ylmethyl)-5-oxo-1-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(4R)-3-(furan-2-ylmethyl)-5-oxo-1-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(4R)-3-(furan-2-ylmethyl)-5-oxo-1-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate is C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C(=O)OC)cc2)N(Cc2ccco2)C1=S.
What is the InChIKey of methyl 4-[[2-[(4R)-3-(furan-2-ylmethyl)-5-oxo-1-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?
The InChIKey is VOZWBRAAILOFGU-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H21N3O5S/c1-3-10-23-19(26)17(24(21(23)30)13-16-5-4-11-29-16)12-18(25)22-15-8-6-14(7-9-15)20(27)28-2/h3-9,11,17H,1,10,12-13H2,2H3,(H,22,25)/t17-/m1/s1.
What are the key properties of methyl 4-[[2-[(4R)-3-(furan-2-ylmethyl)-5-oxo-1-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?
methyl 4-[[2-[(4R)-3-(furan-2-ylmethyl)-5-oxo-1-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate has a molecular weight of 427.48 g/mol, XLogP of 2.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(4R)-3-(furan-2-ylmethyl)-5-oxo-1-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 26524821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).