methyl 2-[(5R)-3-(4-chlorophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate

C22H22ClN3O5S — CID 40971357

IUPACmethyl 2-[(5R)-3-(4-chlorophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
SMILESCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=S)N2CC(=O)OC)cc1
InChIInChI=1S/C22H22ClN3O5S/c1-3-31-17-10-6-15(7-11-17)24-19(27)12-18-21(29)26(16-8-4-14(23)5-9-16)22(32)25(18)13-20(28)30-2/h4-11,18H,3,12-13H2,1-2H3,(H,24,27)/t18-/m1/s1
InChIKeyMKQAWFGASISVNY-GOSISDBHSA-N
MW475.95 g/mol
LogP3.24
Rot. Bonds8

About methyl 2-[(5R)-3-(4-chlorophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate

methyl 2-[(5R)-3-(4-chlorophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (PubChem CID 40971357) has the molecular formula C22H22ClN3O5S and a molecular weight of 475.95 g/mol. Its IUPAC name is methyl 2-[(5R)-3-(4-chlorophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(5R)-3-(4-chlorophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
PubChem CID40971357
Molecular FormulaC22H22ClN3O5S
Molecular Weight475.95 g/mol
Exact Mass475.10
IUPAC Namemethyl 2-[(5R)-3-(4-chlorophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
SMILESCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=S)N2CC(=O)OC)cc1
InChIInChI=1S/C22H22ClN3O5S/c1-3-31-17-10-6-15(7-11-17)24-19(27)12-18-21(29)26(16-8-4-14(23)5-9-16)22(32)25(18)13-20(28)30-2/h4-11,18H,3,12-13H2,1-2H3,(H,24,27)/t18-/m1/s1
InChIKeyMKQAWFGASISVNY-GOSISDBHSA-N
XLogP3.24
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.95
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[5-[2-(4-methoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 2892719
methyl 2-[5-[2-(4-chloroanilino)-2-oxoethyl]-3-(3-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 3842139
2-[1-(4-chlorophenyl)-5-oxo-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide
CID 4918703
2-[1-(3-chlorophenyl)-3-[(4-chlorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide
CID 4199018
N-(4-chlorophenyl)-2-[3-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(4-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 3483312
2-[1-(4-chlorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
CID 5098737
2-[(4R)-3-[2-(2,4-dichlorophenyl)ethyl]-1-(4-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide
CID 98308035
2-[(4S)-3-[2-(2,4-dichlorophenyl)ethyl]-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide
CID 98307997
2-[(4S)-3-[3-(4-benzylpiperidin-1-yl)propyl]-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide
CID 98182740
N-(4-ethoxyphenyl)-2-[3-[2-(2-fluorophenyl)ethyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 3998515
2-[(4R)-1-(4-ethoxyphenyl)-5-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
CID 29080629

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5R)-3-(4-chlorophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
The IUPAC name of methyl 2-[(5R)-3-(4-chlorophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (CID 40971357) is methyl 2-[(5R)-3-(4-chlorophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[(5R)-3-(4-chlorophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
The canonical SMILES for methyl 2-[(5R)-3-(4-chlorophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=S)N2CC(=O)OC)cc1.
What is the InChIKey of methyl 2-[(5R)-3-(4-chlorophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
The InChIKey is MKQAWFGASISVNY-GOSISDBHSA-N. The full InChI is InChI=1S/C22H22ClN3O5S/c1-3-31-17-10-6-15(7-11-17)24-19(27)12-18-21(29)26(16-8-4-14(23)5-9-16)22(32)25(18)13-20(28)30-2/h4-11,18H,3,12-13H2,1-2H3,(H,24,27)/t18-/m1/s1.
What are the key properties of methyl 2-[(5R)-3-(4-chlorophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
methyl 2-[(5R)-3-(4-chlorophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate has a molecular weight of 475.95 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5R)-3-(4-chlorophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is sourced from PubChem (CID 40971357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).