methyl 2-[3-benzyl-5-[2-(4-bromoanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate

C21H20BrN3O4S — CID 2892399

IUPACmethyl 2-[3-benzyl-5-[2-(4-bromoanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
SMILESCOC(=O)CN1C(=S)N(Cc2ccccc2)C(=O)C1CC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C21H20BrN3O4S/c1-29-19(27)13-24-17(11-18(26)23-16-9-7-15(22)8-10-16)20(28)25(21(24)30)12-14-5-3-2-4-6-14/h2-10,17H,11-13H2,1H3,(H,23,26)
InChIKeyWTHWLBFJEPVWIR-UHFFFAOYSA-N
MW490.38 g/mol
LogP2.95
Rot. Bonds7

About methyl 2-[3-benzyl-5-[2-(4-bromoanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate

methyl 2-[3-benzyl-5-[2-(4-bromoanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (PubChem CID 2892399) has the molecular formula C21H20BrN3O4S and a molecular weight of 490.38 g/mol. Its IUPAC name is methyl 2-[3-benzyl-5-[2-(4-bromoanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-benzyl-5-[2-(4-bromoanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
PubChem CID2892399
Molecular FormulaC21H20BrN3O4S
Molecular Weight490.38 g/mol
Exact Mass489.04
IUPAC Namemethyl 2-[3-benzyl-5-[2-(4-bromoanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
SMILESCOC(=O)CN1C(=S)N(Cc2ccccc2)C(=O)C1CC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C21H20BrN3O4S/c1-29-19(27)13-24-17(11-18(26)23-16-9-7-15(22)8-10-16)20(28)25(21(24)30)12-14-5-3-2-4-6-14/h2-10,17H,11-13H2,1H3,(H,23,26)
InChIKeyWTHWLBFJEPVWIR-UHFFFAOYSA-N
XLogP2.95
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.38
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[3-benzyl-5-[2-(4-bromoanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate with MolForge

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Related Compounds

methyl 4-[[2-[1-benzyl-3-(2-methoxy-2-oxoethyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 4049428
2-[(4R)-1-benzyl-3-[(4-methoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 41015659
2-[(4S)-1-benzyl-3-[(4-methoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide
CID 40922337
methyl 4-[[2-[1-benzyl-3-[(4-chlorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 4140240
2-[(4S)-1-benzyl-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-chlorophenyl)acetamide
CID 29010399
2-[(4S)-1-benzyl-5-oxo-3-(3-phenylpropyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-chlorophenyl)acetamide
CID 25305135
methyl 2-[(5S)-5-[2-(4-bromoanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 27136844
N-[3-benzyl-5-[2-(4-chloroanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-bromobenzamide
CID 5017596
ethyl 4-[[2-[1-benzyl-3-[(4-bromobenzoyl)amino]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 4249283
ethyl 4-[[2-(3-benzyl-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetyl]amino]benzoate
CID 4164457
2-[3-[(4-methoxyphenyl)methyl]-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide
CID 4531717
2-[1-benzyl-3-[(4-fluorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
CID 3822543

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-benzyl-5-[2-(4-bromoanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
The IUPAC name of methyl 2-[3-benzyl-5-[2-(4-bromoanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (CID 2892399) is methyl 2-[3-benzyl-5-[2-(4-bromoanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-benzyl-5-[2-(4-bromoanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
The canonical SMILES for methyl 2-[3-benzyl-5-[2-(4-bromoanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is COC(=O)CN1C(=S)N(Cc2ccccc2)C(=O)C1CC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of methyl 2-[3-benzyl-5-[2-(4-bromoanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
The InChIKey is WTHWLBFJEPVWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O4S/c1-29-19(27)13-24-17(11-18(26)23-16-9-7-15(22)8-10-16)20(28)25(21(24)30)12-14-5-3-2-4-6-14/h2-10,17H,11-13H2,1H3,(H,23,26).
What are the key properties of methyl 2-[3-benzyl-5-[2-(4-bromoanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
methyl 2-[3-benzyl-5-[2-(4-bromoanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate has a molecular weight of 490.38 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-benzyl-5-[2-(4-bromoanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is sourced from PubChem (CID 2892399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).