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

C22H23N3O6S — CID 2892719

IUPACmethyl 2-[5-[2-(4-methoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
SMILESCOC(=O)CN1C(=S)N(c2ccc(OC)cc2)C(=O)C1CC(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C22H23N3O6S/c1-29-16-8-4-14(5-9-16)23-19(26)12-18-21(28)25(15-6-10-17(30-2)11-7-15)22(32)24(18)13-20(27)31-3/h4-11,18H,12-13H2,1-3H3,(H,23,26)
InChIKeyRZRSNVXZZRHZGY-UHFFFAOYSA-N
MW457.51 g/mol
LogP2.21
Rot. Bonds8

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

methyl 2-[5-[2-(4-methoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (PubChem CID 2892719) has the molecular formula C22H23N3O6S and a molecular weight of 457.51 g/mol. Its IUPAC name is methyl 2-[5-[2-(4-methoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[2-(4-methoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
PubChem CID2892719
Molecular FormulaC22H23N3O6S
Molecular Weight457.51 g/mol
Exact Mass457.13
IUPAC Namemethyl 2-[5-[2-(4-methoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
SMILESCOC(=O)CN1C(=S)N(c2ccc(OC)cc2)C(=O)C1CC(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C22H23N3O6S/c1-29-16-8-4-14(5-9-16)23-19(26)12-18-21(28)25(15-6-10-17(30-2)11-7-15)22(32)24(18)13-20(27)31-3/h4-11,18H,12-13H2,1-3H3,(H,23,26)
InChIKeyRZRSNVXZZRHZGY-UHFFFAOYSA-N
XLogP2.21
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(5S)-5-[2-(4-bromoanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 27136844
methyl 2-[(5R)-3-(4-chlorophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 40971357
N-(4-methoxyphenyl)-2-[1-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 3844987
N-(4-methoxyphenyl)-2-[(4R)-3-[(4-methoxyphenyl)methyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 40807784
2-[(4R)-3-(2-acetamidoethyl)-1-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 92654245
N-(4-bromophenyl)-2-[3-heptyl-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 5101074
N-(4-methoxyphenyl)-2-[3-[2-(4-methoxyphenyl)ethyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 3140278
methyl 2-[5-[2-(4-chloroanilino)-2-oxoethyl]-3-(3-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 3842139
N-[4-[chloro(difluoro)methoxy]phenyl]-2-[1-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 4041363
2-[1-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 4548669
2-[(4R)-3-[3-(4-ethylpiperazin-1-yl)propyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 98182721
N-(4-methoxyphenyl)-2-[3-[2-(4-methoxyphenyl)ethyl]-5-oxo-1-pyridin-4-yl-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 72546898

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[2-(4-methoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
The IUPAC name of methyl 2-[5-[2-(4-methoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (CID 2892719) is methyl 2-[5-[2-(4-methoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-[2-(4-methoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
The canonical SMILES for methyl 2-[5-[2-(4-methoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is COC(=O)CN1C(=S)N(c2ccc(OC)cc2)C(=O)C1CC(=O)Nc1ccc(OC)cc1.
What is the InChIKey of methyl 2-[5-[2-(4-methoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
The InChIKey is RZRSNVXZZRHZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6S/c1-29-16-8-4-14(5-9-16)23-19(26)12-18-21(28)25(15-6-10-17(30-2)11-7-15)22(32)24(18)13-20(27)31-3/h4-11,18H,12-13H2,1-3H3,(H,23,26).
What are the key properties of methyl 2-[5-[2-(4-methoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
methyl 2-[5-[2-(4-methoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate has a molecular weight of 457.51 g/mol, XLogP of 2.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[2-(4-methoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is sourced from PubChem (CID 2892719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).