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

C26H22N4O3S — CID 133181696

IUPACmethyl 4-[5-[5-pyridin-2-yl-3-(pyridin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C3C(c4ccccn4)NC(=S)N3Cc3ccncc3)o2)cc1
InChIInChI=1S/C26H22N4O3S/c1-32-25(31)19-7-5-18(6-8-19)21-9-10-22(33-21)24-23(20-4-2-3-13-28-20)29-26(34)30(24)16-17-11-14-27-15-12-17/h2-15,23-24H,16H2,1H3,(H,29,34)
InChIKeyGQVBLBVWAHYPCW-UHFFFAOYSA-N
MW470.55 g/mol
LogP4.70
Rot. Bonds6

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

methyl 4-[5-[5-pyridin-2-yl-3-(pyridin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate (PubChem CID 133181696) has the molecular formula C26H22N4O3S and a molecular weight of 470.55 g/mol. Its IUPAC name is methyl 4-[5-[5-pyridin-2-yl-3-(pyridin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[5-pyridin-2-yl-3-(pyridin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
PubChem CID133181696
Molecular FormulaC26H22N4O3S
Molecular Weight470.55 g/mol
Exact Mass470.14
IUPAC Namemethyl 4-[5-[5-pyridin-2-yl-3-(pyridin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C3C(c4ccccn4)NC(=S)N3Cc3ccncc3)o2)cc1
InChIInChI=1S/C26H22N4O3S/c1-32-25(31)19-7-5-18(6-8-19)21-9-10-22(33-21)24-23(20-4-2-3-13-28-20)29-26(34)30(24)16-17-11-14-27-15-12-17/h2-15,23-24H,16H2,1H3,(H,29,34)
InChIKeyGQVBLBVWAHYPCW-UHFFFAOYSA-N
XLogP4.70
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[5-(3-benzyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)furan-2-yl]benzoate
CID 133181181
methyl 4-[5-[3-[2-(dimethylamino)ethyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
CID 133223524
5-[5-(4-bromophenyl)furan-2-yl]-4-pyridin-2-yl-1-(pyridin-4-ylmethyl)imidazolidine-2-thione
CID 133181657
5-[5-[5-pyridin-2-yl-3-(pyridin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid
CID 133181668
methyl 4-[5-[3-(2-fluorophenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
CID 133182492
5-[5-(4-fluorophenyl)furan-2-yl]-1-[(4-methoxyphenyl)methyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133181315
1-benzyl-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133181146
1-benzyl-5-[5-(4-bromophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133181144
1-[(4-methoxyphenyl)methyl]-5-[5-(4-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133181352
methyl 4-[5-[3-(2,5-dimethoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
CID 133223939
methyl 4-[5-(5-phenylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate
CID 133155891
4-[5-[3-(3-hydroxypropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
CID 133155397

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[5-pyridin-2-yl-3-(pyridin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?
The IUPAC name of methyl 4-[5-[5-pyridin-2-yl-3-(pyridin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate (CID 133181696) is methyl 4-[5-[5-pyridin-2-yl-3-(pyridin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate.
What is the SMILES notation for methyl 4-[5-[5-pyridin-2-yl-3-(pyridin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?
The canonical SMILES for methyl 4-[5-[5-pyridin-2-yl-3-(pyridin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate is COC(=O)c1ccc(-c2ccc(C3C(c4ccccn4)NC(=S)N3Cc3ccncc3)o2)cc1.
What is the InChIKey of methyl 4-[5-[5-pyridin-2-yl-3-(pyridin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?
The InChIKey is GQVBLBVWAHYPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O3S/c1-32-25(31)19-7-5-18(6-8-19)21-9-10-22(33-21)24-23(20-4-2-3-13-28-20)29-26(34)30(24)16-17-11-14-27-15-12-17/h2-15,23-24H,16H2,1H3,(H,29,34).
What are the key properties of methyl 4-[5-[5-pyridin-2-yl-3-(pyridin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?
methyl 4-[5-[5-pyridin-2-yl-3-(pyridin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate has a molecular weight of 470.55 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[5-pyridin-2-yl-3-(pyridin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate is sourced from PubChem (CID 133181696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).