ethyl 4-[(4R)-4-[2-(3-chloroanilino)-2-oxoethyl]-5-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-1-yl]benzoate

C23H22ClN3O4S — CID 28698452

IUPACethyl 4-[(4R)-4-[2-(3-chloroanilino)-2-oxoethyl]-5-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-1-yl]benzoate
SMILESC=CCN1C(=S)N(c2ccc(C(=O)OCC)cc2)C(=O)[C@H]1CC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C23H22ClN3O4S/c1-3-12-26-19(14-20(28)25-17-7-5-6-16(24)13-17)21(29)27(23(26)32)18-10-8-15(9-11-18)22(30)31-4-2/h3,5-11,13,19H,1,4,12,14H2,2H3,(H,25,28)/t19-/m1/s1
InChIKeyLZEXNAZTPDUVBR-LJQANCHMSA-N
MW471.97 g/mol
LogP4.03
Rot. Bonds8

About ethyl 4-[(4R)-4-[2-(3-chloroanilino)-2-oxoethyl]-5-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-1-yl]benzoate

ethyl 4-[(4R)-4-[2-(3-chloroanilino)-2-oxoethyl]-5-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-1-yl]benzoate (PubChem CID 28698452) has the molecular formula C23H22ClN3O4S and a molecular weight of 471.97 g/mol. Its IUPAC name is ethyl 4-[(4R)-4-[2-(3-chloroanilino)-2-oxoethyl]-5-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4R)-4-[2-(3-chloroanilino)-2-oxoethyl]-5-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-1-yl]benzoate
PubChem CID28698452
Molecular FormulaC23H22ClN3O4S
Molecular Weight471.97 g/mol
Exact Mass471.10
IUPAC Nameethyl 4-[(4R)-4-[2-(3-chloroanilino)-2-oxoethyl]-5-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-1-yl]benzoate
SMILESC=CCN1C(=S)N(c2ccc(C(=O)OCC)cc2)C(=O)[C@H]1CC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C23H22ClN3O4S/c1-3-12-26-19(14-20(28)25-17-7-5-6-16(24)13-17)21(29)27(23(26)32)18-10-8-15(9-11-18)22(30)31-4-2/h3,5-11,13,19H,1,4,12,14H2,2H3,(H,25,28)/t19-/m1/s1
InChIKeyLZEXNAZTPDUVBR-LJQANCHMSA-N
XLogP4.03
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.97
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(3-chloro-4-methoxyphenyl)-5-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl]-N-(3-chlorophenyl)acetamide
CID 2951957
ethyl 4-[(4R)-5-oxo-4-[2-oxo-2-(4-propoxyanilino)ethyl]-3-prop-2-enyl-2-sulfanylideneimidazolidin-1-yl]benzoate
CID 26519387
ethyl 4-[[2-[1-(4-chlorophenyl)-3-[(4-chlorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 4614822
ethyl 4-[[2-[1-(3-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 4212160
ethyl 4-[[2-[3-[2-(2,4-dichlorophenyl)ethyl]-1-(4-ethoxycarbonylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 5128578
ethyl 3-[[2-[(4R)-1-(3-methylphenyl)-2,5-dioxo-3-prop-2-enylimidazolidin-4-yl]acetyl]amino]benzoate
CID 41002049
ethyl 4-[[2-[(4R)-1-(3-chlorophenyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 98185422
ethyl 4-[4-[2-(4-bromoanilino)-2-oxoethyl]-3-[2-(4-chlorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate
CID 3690882
ethyl 4-[[2-[(4R)-1-[(4-fluorophenyl)methyl]-5-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 27101217
ethyl 4-[3-[2-(4-chlorophenyl)ethyl]-4-[2-(4-fluoroanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate
CID 3568101
ethyl 4-[(4R)-4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-3-[2-(2,3,4,5,6-pentachloroanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzoate
CID 99654985
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 ethyl 4-[(4R)-4-[2-(3-chloroanilino)-2-oxoethyl]-5-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[(4R)-4-[2-(3-chloroanilino)-2-oxoethyl]-5-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-1-yl]benzoate (CID 28698452) is ethyl 4-[(4R)-4-[2-(3-chloroanilino)-2-oxoethyl]-5-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[(4R)-4-[2-(3-chloroanilino)-2-oxoethyl]-5-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[(4R)-4-[2-(3-chloroanilino)-2-oxoethyl]-5-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-1-yl]benzoate is C=CCN1C(=S)N(c2ccc(C(=O)OCC)cc2)C(=O)[C@H]1CC(=O)Nc1cccc(Cl)c1.
What is the InChIKey of ethyl 4-[(4R)-4-[2-(3-chloroanilino)-2-oxoethyl]-5-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-1-yl]benzoate?
The InChIKey is LZEXNAZTPDUVBR-LJQANCHMSA-N. The full InChI is InChI=1S/C23H22ClN3O4S/c1-3-12-26-19(14-20(28)25-17-7-5-6-16(24)13-17)21(29)27(23(26)32)18-10-8-15(9-11-18)22(30)31-4-2/h3,5-11,13,19H,1,4,12,14H2,2H3,(H,25,28)/t19-/m1/s1.
What are the key properties of ethyl 4-[(4R)-4-[2-(3-chloroanilino)-2-oxoethyl]-5-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-1-yl]benzoate?
ethyl 4-[(4R)-4-[2-(3-chloroanilino)-2-oxoethyl]-5-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-1-yl]benzoate has a molecular weight of 471.97 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4R)-4-[2-(3-chloroanilino)-2-oxoethyl]-5-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-1-yl]benzoate is sourced from PubChem (CID 28698452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).