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

C26H21BrN4O5S — CID 5079824

IUPACmethyl 4-[[2-[3-[(4-bromobenzoyl)amino]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CC2C(=O)N(c3ccccc3)C(=S)N2NC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C26H21BrN4O5S/c1-36-25(35)17-9-13-19(14-10-17)28-22(32)15-21-24(34)30(20-5-3-2-4-6-20)26(37)31(21)29-23(33)16-7-11-18(27)12-8-16/h2-14,21H,15H2,1H3,(H,28,32)(H,29,33)
InChIKeyVVNHNZYSBFWYJZ-UHFFFAOYSA-N
MW581.45 g/mol
LogP3.91
Rot. Bonds7

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

methyl 4-[[2-[3-[(4-bromobenzoyl)amino]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate (PubChem CID 5079824) has the molecular formula C26H21BrN4O5S and a molecular weight of 581.45 g/mol. Its IUPAC name is methyl 4-[[2-[3-[(4-bromobenzoyl)amino]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[3-[(4-bromobenzoyl)amino]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
PubChem CID5079824
Molecular FormulaC26H21BrN4O5S
Molecular Weight581.45 g/mol
Exact Mass580.04
IUPAC Namemethyl 4-[[2-[3-[(4-bromobenzoyl)amino]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CC2C(=O)N(c3ccccc3)C(=S)N2NC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C26H21BrN4O5S/c1-36-25(35)17-9-13-19(14-10-17)28-22(32)15-21-24(34)30(20-5-3-2-4-6-20)26(37)31(21)29-23(33)16-7-11-18(27)12-8-16/h2-14,21H,15H2,1H3,(H,28,32)(H,29,33)
InChIKeyVVNHNZYSBFWYJZ-UHFFFAOYSA-N
XLogP3.91
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.45
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

methyl 4-[[2-[3-[(4-chlorobenzoyl)amino]-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 4518808
N-[(5S)-5-(2-amino-2-oxoethyl)-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-4-bromobenzamide
CID 1348212
ethyl 4-[[2-[3-[(3-methoxybenzoyl)amino]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 4061325
N-[5-[2-(3,5-dichloroanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-4-methoxybenzamide
CID 4247107
4-chloro-N-[4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-3-phenyl-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 4116473
4-bromo-N-[3-(4-methoxyphenyl)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 4609168
ethyl 4-[[2-[1-benzyl-3-[(4-bromobenzoyl)amino]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 4249283
2-[(4R)-3-acetamido-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]-N-(4-methylphenyl)acetamide
CID 7456206
methyl 4-[[2-[3-[(4-chlorobenzoyl)amino]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 3263367
4-bromo-N-[3-(4-chlorophenyl)-5-[2-(ethylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 5235238
ethyl 4-[4-(2-anilino-2-oxoethyl)-5-oxo-2-sulfanylidene-3-(thiophene-2-carbonylamino)imidazolidin-1-yl]benzoate
CID 3793120
methyl 4-[[2-[5-oxo-1-phenyl-3-(3-phenylpropyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 4155392

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[3-[(4-bromobenzoyl)amino]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[3-[(4-bromobenzoyl)amino]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate (CID 5079824) is methyl 4-[[2-[3-[(4-bromobenzoyl)amino]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[3-[(4-bromobenzoyl)amino]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[3-[(4-bromobenzoyl)amino]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CC2C(=O)N(c3ccccc3)C(=S)N2NC(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of methyl 4-[[2-[3-[(4-bromobenzoyl)amino]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?
The InChIKey is VVNHNZYSBFWYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrN4O5S/c1-36-25(35)17-9-13-19(14-10-17)28-22(32)15-21-24(34)30(20-5-3-2-4-6-20)26(37)31(21)29-23(33)16-7-11-18(27)12-8-16/h2-14,21H,15H2,1H3,(H,28,32)(H,29,33).
What are the key properties of methyl 4-[[2-[3-[(4-bromobenzoyl)amino]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?
methyl 4-[[2-[3-[(4-bromobenzoyl)amino]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate has a molecular weight of 581.45 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[3-[(4-bromobenzoyl)amino]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 5079824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).