methyl 2-[5-[3-(2-anilino-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate

C28H24N4O4S — CID 133208432

IUPACmethyl 2-[5-[3-(2-anilino-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(C2C(c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)o1
InChIInChI=1S/C28H24N4O4S/c1-35-27(34)20-12-6-5-11-19(20)22-14-15-23(36-22)26-25(21-13-7-8-16-29-21)31-28(37)32(26)17-24(33)30-18-9-3-2-4-10-18/h2-16,25-26H,17H2,1H3,(H,30,33)(H,31,37)
InChIKeyLJEKLFCWDRSIRH-UHFFFAOYSA-N
MW512.59 g/mol
LogP4.74
Rot. Bonds7

About methyl 2-[5-[3-(2-anilino-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate

methyl 2-[5-[3-(2-anilino-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate (PubChem CID 133208432) has the molecular formula C28H24N4O4S and a molecular weight of 512.59 g/mol. Its IUPAC name is methyl 2-[5-[3-(2-anilino-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[5-[3-(2-anilino-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
PubChem CID133208432
Molecular FormulaC28H24N4O4S
Molecular Weight512.59 g/mol
Exact Mass512.15
IUPAC Namemethyl 2-[5-[3-(2-anilino-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(C2C(c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)o1
InChIInChI=1S/C28H24N4O4S/c1-35-27(34)20-12-6-5-11-19(20)22-14-15-23(36-22)26-25(21-13-7-8-16-29-21)31-28(37)32(26)17-24(33)30-18-9-3-2-4-10-18/h2-16,25-26H,17H2,1H3,(H,30,33)(H,31,37)
InChIKeyLJEKLFCWDRSIRH-UHFFFAOYSA-N
XLogP4.74
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.59
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[5-[3-[3-(4-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
CID 133208738
methyl 2-[5-[3-(2-methoxyethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
CID 133222517
methyl 2-[5-[3-(2-methylpropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
CID 133222184
methyl 2-[5-[5-pyridin-2-yl-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
CID 133181867
N-phenyl-2-[(4S,5S)-5-(5-phenylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetamide
CID 100662177
methyl 2-[5-[3-[3-(naphthalen-1-ylamino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
CID 133197859
2-[(4S,5S)-5-(5-methylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
CID 100655295
2-[(4R,5R)-5-[5-(2-bromo-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
CID 100663127
methyl 2-[5-[(4S,5S)-3-[3-(2,5-dimethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
CID 100708051
methyl 2-[5-[(4R,5R)-3-cyclopentyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
CID 100528320
methyl 2-[5-[3-(2-hydroxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
CID 133183321
2-[(4S,5R)-5-[5-(4-bromophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
CID 100662336

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[3-(2-anilino-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?
The IUPAC name of methyl 2-[5-[3-(2-anilino-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate (CID 133208432) is methyl 2-[5-[3-(2-anilino-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate.
What is the SMILES notation for methyl 2-[5-[3-(2-anilino-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?
The canonical SMILES for methyl 2-[5-[3-(2-anilino-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate is COC(=O)c1ccccc1-c1ccc(C2C(c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)o1.
What is the InChIKey of methyl 2-[5-[3-(2-anilino-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?
The InChIKey is LJEKLFCWDRSIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O4S/c1-35-27(34)20-12-6-5-11-19(20)22-14-15-23(36-22)26-25(21-13-7-8-16-29-21)31-28(37)32(26)17-24(33)30-18-9-3-2-4-10-18/h2-16,25-26H,17H2,1H3,(H,30,33)(H,31,37).
What are the key properties of methyl 2-[5-[3-(2-anilino-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?
methyl 2-[5-[3-(2-anilino-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate has a molecular weight of 512.59 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[3-(2-anilino-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate is sourced from PubChem (CID 133208432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).