ethyl 4-[[2-[3-[(3-methoxybenzoyl)amino]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate

C28H26N4O6S — CID 4061325

IUPACethyl 4-[[2-[3-[(3-methoxybenzoyl)amino]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CC2C(=O)N(c3ccccc3)C(=S)N2NC(=O)c2cccc(OC)c2)cc1
InChIInChI=1S/C28H26N4O6S/c1-3-38-27(36)18-12-14-20(15-13-18)29-24(33)17-23-26(35)31(21-9-5-4-6-10-21)28(39)32(23)30-25(34)19-8-7-11-22(16-19)37-2/h4-16,23H,3,17H2,1-2H3,(H,29,33)(H,30,34)
InChIKeyWKXXPZCAXJLHKH-UHFFFAOYSA-N
MW546.61 g/mol
LogP3.55
Rot. Bonds9

About ethyl 4-[[2-[3-[(3-methoxybenzoyl)amino]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate

ethyl 4-[[2-[3-[(3-methoxybenzoyl)amino]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate (PubChem CID 4061325) has the molecular formula C28H26N4O6S and a molecular weight of 546.61 g/mol. Its IUPAC name is ethyl 4-[[2-[3-[(3-methoxybenzoyl)amino]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[3-[(3-methoxybenzoyl)amino]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
PubChem CID4061325
Molecular FormulaC28H26N4O6S
Molecular Weight546.61 g/mol
Exact Mass546.16
IUPAC Nameethyl 4-[[2-[3-[(3-methoxybenzoyl)amino]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CC2C(=O)N(c3ccccc3)C(=S)N2NC(=O)c2cccc(OC)c2)cc1
InChIInChI=1S/C28H26N4O6S/c1-3-38-27(36)18-12-14-20(15-13-18)29-24(33)17-23-26(35)31(21-9-5-4-6-10-21)28(39)32(23)30-25(34)19-8-7-11-22(16-19)37-2/h4-16,23H,3,17H2,1-2H3,(H,29,33)(H,30,34)
InChIKeyWKXXPZCAXJLHKH-UHFFFAOYSA-N
XLogP3.55
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.61
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

ethyl 4-[(4R)-3-[(3-fluorobenzoyl)amino]-4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate
CID 1046466
methyl 4-[[2-[3-[(4-bromobenzoyl)amino]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 5079824
N-[3-(4-chlorophenyl)-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]-3-methoxybenzamide
CID 4027935
ethyl 4-[4-(2-anilino-2-oxoethyl)-5-oxo-2-sulfanylidene-3-(thiophene-2-carbonylamino)imidazolidin-1-yl]benzoate
CID 3793120
N-[5-[2-(3,5-dichloroanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-4-methoxybenzamide
CID 4247107
ethyl 4-[[2-[1-benzyl-3-[(3-fluorobenzoyl)amino]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 5112143
methyl 4-[[2-[3-[(4-chlorobenzoyl)amino]-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 4518808
ethyl 4-[[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 4674137
3-fluoro-N-[5-[2-(3-methylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 4099310
N-[5-[2-(ethylamino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 4533086
ethyl 4-[4-[2-(4-ethoxyanilino)-2-oxoethyl]-3-(hexanoylamino)-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate
CID 3595227
4-chloro-N-[4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-3-phenyl-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 4116473

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[3-[(3-methoxybenzoyl)amino]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[3-[(3-methoxybenzoyl)amino]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate (CID 4061325) is ethyl 4-[[2-[3-[(3-methoxybenzoyl)amino]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[3-[(3-methoxybenzoyl)amino]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[3-[(3-methoxybenzoyl)amino]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CC2C(=O)N(c3ccccc3)C(=S)N2NC(=O)c2cccc(OC)c2)cc1.
What is the InChIKey of ethyl 4-[[2-[3-[(3-methoxybenzoyl)amino]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?
The InChIKey is WKXXPZCAXJLHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O6S/c1-3-38-27(36)18-12-14-20(15-13-18)29-24(33)17-23-26(35)31(21-9-5-4-6-10-21)28(39)32(23)30-25(34)19-8-7-11-22(16-19)37-2/h4-16,23H,3,17H2,1-2H3,(H,29,33)(H,30,34).
What are the key properties of ethyl 4-[[2-[3-[(3-methoxybenzoyl)amino]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[3-[(3-methoxybenzoyl)amino]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate has a molecular weight of 546.61 g/mol, XLogP of 3.55, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[3-[(3-methoxybenzoyl)amino]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 4061325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).