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

C29H25Cl5N4O5S — CID 99654985

IUPACethyl 4-[(4R)-4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-3-[2-(2,3,4,5,6-pentachloroanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(OC)cc3)N(CCNc3c(Cl)c(Cl)c(Cl)c(Cl)c3Cl)C2=S)cc1
InChIInChI=1S/C29H25Cl5N4O5S/c1-3-43-28(41)15-4-8-17(9-5-15)38-27(40)19(14-20(39)36-16-6-10-18(42-2)11-7-16)37(29(38)44)13-12-35-26-24(33)22(31)21(30)23(32)25(26)34/h4-11,19,35H,3,12-14H2,1-2H3,(H,36,39)/t19-/m1/s1
InChIKeyGTKJDBZTQMFEFV-LJQANCHMSA-N
MW718.87 g/mol
LogP7.58
Rot. Bonds11

About 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

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 (PubChem CID 99654985) has the molecular formula C29H25Cl5N4O5S and a molecular weight of 718.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 4-[(4R)-4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-3-[2-(2,3,4,5,6-pentachloroanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzoate
PubChem CID99654985
Molecular FormulaC29H25Cl5N4O5S
Molecular Weight718.87 g/mol
Exact Mass716.00
IUPAC Nameethyl 4-[(4R)-4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-3-[2-(2,3,4,5,6-pentachloroanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(OC)cc3)N(CCNc3c(Cl)c(Cl)c(Cl)c(Cl)c3Cl)C2=S)cc1
InChIInChI=1S/C29H25Cl5N4O5S/c1-3-43-28(41)15-4-8-17(9-5-15)38-27(40)19(14-20(39)36-16-6-10-18(42-2)11-7-16)37(29(38)44)13-12-35-26-24(33)22(31)21(30)23(32)25(26)34/h4-11,19,35H,3,12-14H2,1-2H3,(H,36,39)/t19-/m1/s1
InChIKeyGTKJDBZTQMFEFV-LJQANCHMSA-N
XLogP7.58
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.87
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

ethyl 4-[(4S)-3-(2-acetamidoethyl)-4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate
CID 92654215
ethyl 4-[4-[2-(4-methoxyanilino)-2-oxoethyl]-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate
CID 4305320
ethyl 4-[4-[2-(4-methoxyanilino)-2-oxoethyl]-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate
CID 46504293
ethyl 4-[[2-[(4S)-3-[2-(4-fluorophenyl)ethyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 1045978
ethyl 4-[4-[2-(4-fluoroanilino)-2-oxoethyl]-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate
CID 3739864
ethyl 4-[[2-[1-(4-chlorophenyl)-3-[(4-chlorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 4614822
ethyl 4-[4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-1-yl]benzoate
CID 3900718
ethyl 4-[[2-[(4R)-1-(4-ethoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 98185216
ethyl 4-[[2-[(4R)-3-(2-methoxyethyl)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate
CID 28698490
2-[(4R)-3-(2-acetamidoethyl)-1-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 92654245
ethyl 4-[[2-[(4R)-3-[(4-methoxyphenyl)methyl]-1-(4-methylphenyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate
CID 28698500
ethyl 4-[[2-[3-[2-(2,4-dichlorophenyl)ethyl]-1-(4-ethoxycarbonylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 5128578

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(OC)cc3)N(CCNc3c(Cl)c(Cl)c(Cl)c(Cl)c3Cl)C2=S)cc1.
What is the InChIKey of 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?
The InChIKey is GTKJDBZTQMFEFV-LJQANCHMSA-N. The full InChI is InChI=1S/C29H25Cl5N4O5S/c1-3-43-28(41)15-4-8-17(9-5-15)38-27(40)19(14-20(39)36-16-6-10-18(42-2)11-7-16)37(29(38)44)13-12-35-26-24(33)22(31)21(30)23(32)25(26)34/h4-11,19,35H,3,12-14H2,1-2H3,(H,36,39)/t19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 718.87 g/mol, XLogP of 7.58, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 99654985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).