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

C22H23N3O5S — CID 3141785

IUPACmethyl 2-[3-benzyl-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
SMILESCOC(=O)CN1C(=S)N(Cc2ccccc2)C(=O)C1CC(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C22H23N3O5S/c1-29-17-10-8-16(9-11-17)23-19(26)12-18-21(28)25(13-15-6-4-3-5-7-15)22(31)24(18)14-20(27)30-2/h3-11,18H,12-14H2,1-2H3,(H,23,26)
InChIKeyJMIOZQIBNKSPPD-UHFFFAOYSA-N
MW441.51 g/mol
LogP2.19
Rot. Bonds8

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

methyl 2-[3-benzyl-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (PubChem CID 3141785) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is methyl 2-[3-benzyl-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-benzyl-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
PubChem CID3141785
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC Namemethyl 2-[3-benzyl-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
SMILESCOC(=O)CN1C(=S)N(Cc2ccccc2)C(=O)C1CC(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C22H23N3O5S/c1-29-17-10-8-16(9-11-17)23-19(26)12-18-21(28)25(13-15-6-4-3-5-7-15)22(31)24(18)14-20(27)30-2/h3-11,18H,12-14H2,1-2H3,(H,23,26)
InChIKeyJMIOZQIBNKSPPD-UHFFFAOYSA-N
XLogP2.19
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-benzyl-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
The IUPAC name of methyl 2-[3-benzyl-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (CID 3141785) is methyl 2-[3-benzyl-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-benzyl-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
The canonical SMILES for methyl 2-[3-benzyl-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is COC(=O)CN1C(=S)N(Cc2ccccc2)C(=O)C1CC(=O)Nc1ccc(OC)cc1.
What is the InChIKey of methyl 2-[3-benzyl-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
The InChIKey is JMIOZQIBNKSPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-29-17-10-8-16(9-11-17)23-19(26)12-18-21(28)25(13-15-6-4-3-5-7-15)22(31)24(18)14-20(27)30-2/h3-11,18H,12-14H2,1-2H3,(H,23,26).
What are the key properties of methyl 2-[3-benzyl-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
methyl 2-[3-benzyl-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate has a molecular weight of 441.51 g/mol, XLogP of 2.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-benzyl-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is sourced from PubChem (CID 3141785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).