ethyl 4-[[2-[(4S)-3-[(4-chlorophenyl)methyl]-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate

C23H24ClN3O4S — CID 40877917

IUPACethyl 4-[[2-[(4S)-3-[(4-chlorophenyl)methyl]-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(CC)C(=S)N2Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H24ClN3O4S/c1-3-26-21(29)19(27(23(26)32)14-15-5-9-17(24)10-6-15)13-20(28)25-18-11-7-16(8-12-18)22(30)31-4-2/h5-12,19H,3-4,13-14H2,1-2H3,(H,25,28)/t19-/m0/s1
InChIKeyGOQCXBAIWCROLC-IBGZPJMESA-N
MW473.98 g/mol
LogP3.86
Rot. Bonds8

About ethyl 4-[[2-[(4S)-3-[(4-chlorophenyl)methyl]-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate

ethyl 4-[[2-[(4S)-3-[(4-chlorophenyl)methyl]-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate (PubChem CID 40877917) has the molecular formula C23H24ClN3O4S and a molecular weight of 473.98 g/mol. Its IUPAC name is ethyl 4-[[2-[(4S)-3-[(4-chlorophenyl)methyl]-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(4S)-3-[(4-chlorophenyl)methyl]-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
PubChem CID40877917
Molecular FormulaC23H24ClN3O4S
Molecular Weight473.98 g/mol
Exact Mass473.12
IUPAC Nameethyl 4-[[2-[(4S)-3-[(4-chlorophenyl)methyl]-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(CC)C(=S)N2Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H24ClN3O4S/c1-3-26-21(29)19(27(23(26)32)14-15-5-9-17(24)10-6-15)13-20(28)25-18-11-7-16(8-12-18)22(30)31-4-2/h5-12,19H,3-4,13-14H2,1-2H3,(H,25,28)/t19-/m0/s1
InChIKeyGOQCXBAIWCROLC-IBGZPJMESA-N
XLogP3.86
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.98
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[[2-[(4S)-3-[(4-chlorophenyl)methyl]-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[[2-(3-benzyl-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetyl]amino]benzoate
CID 4164457
ethyl 4-[[2-[3-[(4-chlorophenyl)methyl]-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 4138871
ethyl 4-[[2-[1-(4-chlorophenyl)-3-[(4-chlorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 4614822
N-(4-chlorophenyl)-2-[(4R)-3-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 1261231
methyl 4-[[2-[1-benzyl-3-[(4-chlorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 4140240
methyl 4-[[2-[1-(4-chlorophenyl)-3-[(4-chlorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 3375224
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-[[2-[(4S)-1-benzyl-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 92907478
methyl 4-[[2-[(4R)-3-benzyl-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 40948593
ethyl 4-[[2-[(4S)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 92907480

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(4S)-3-[(4-chlorophenyl)methyl]-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(4S)-3-[(4-chlorophenyl)methyl]-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate (CID 40877917) is ethyl 4-[[2-[(4S)-3-[(4-chlorophenyl)methyl]-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(4S)-3-[(4-chlorophenyl)methyl]-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(4S)-3-[(4-chlorophenyl)methyl]-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(CC)C(=S)N2Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of ethyl 4-[[2-[(4S)-3-[(4-chlorophenyl)methyl]-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?
The InChIKey is GOQCXBAIWCROLC-IBGZPJMESA-N. The full InChI is InChI=1S/C23H24ClN3O4S/c1-3-26-21(29)19(27(23(26)32)14-15-5-9-17(24)10-6-15)13-20(28)25-18-11-7-16(8-12-18)22(30)31-4-2/h5-12,19H,3-4,13-14H2,1-2H3,(H,25,28)/t19-/m0/s1.
What are the key properties of ethyl 4-[[2-[(4S)-3-[(4-chlorophenyl)methyl]-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[(4S)-3-[(4-chlorophenyl)methyl]-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate has a molecular weight of 473.98 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(4S)-3-[(4-chlorophenyl)methyl]-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 40877917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).