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

C26H22N4O3S — CID 133181867

IUPACmethyl 2-[5-[5-pyridin-2-yl-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(C2C(c3ccccn3)NC(=S)N2Cc2ccccn2)o1
InChIInChI=1S/C26H22N4O3S/c1-32-25(31)19-10-3-2-9-18(19)21-12-13-22(33-21)24-23(20-11-5-7-15-28-20)29-26(34)30(24)16-17-8-4-6-14-27-17/h2-15,23-24H,16H2,1H3,(H,29,34)
InChIKeyFZGBRWZFWHMDBR-UHFFFAOYSA-N
MW470.55 g/mol
LogP4.70
Rot. Bonds6

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

methyl 2-[5-[5-pyridin-2-yl-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate (PubChem CID 133181867) has the molecular formula C26H22N4O3S and a molecular weight of 470.55 g/mol. Its IUPAC name is methyl 2-[5-[5-pyridin-2-yl-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[5-[5-pyridin-2-yl-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
PubChem CID133181867
Molecular FormulaC26H22N4O3S
Molecular Weight470.55 g/mol
Exact Mass470.14
IUPAC Namemethyl 2-[5-[5-pyridin-2-yl-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(C2C(c3ccccn3)NC(=S)N2Cc2ccccn2)o1
InChIInChI=1S/C26H22N4O3S/c1-32-25(31)19-10-3-2-9-18(19)21-12-13-22(33-21)24-23(20-11-5-7-15-28-20)29-26(34)30(24)16-17-8-4-6-14-27-17/h2-15,23-24H,16H2,1H3,(H,29,34)
InChIKeyFZGBRWZFWHMDBR-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 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-[3-(2-anilino-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
CID 133208432
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-hydroxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
CID 133183321
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-[3-(naphthalen-1-ylamino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
CID 133197859
methyl 2-[5-[3-(2-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
CID 133183160
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
2-[5-[3-(3-methoxypropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
CID 133222652
methyl 2-[5-[3-(4-propan-2-ylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
CID 133182163
methyl 4-[5-(3-benzyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)furan-2-yl]benzoate
CID 133181181

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[5-pyridin-2-yl-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?
The IUPAC name of methyl 2-[5-[5-pyridin-2-yl-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate (CID 133181867) is methyl 2-[5-[5-pyridin-2-yl-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate.
What is the SMILES notation for methyl 2-[5-[5-pyridin-2-yl-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?
The canonical SMILES for methyl 2-[5-[5-pyridin-2-yl-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate is COC(=O)c1ccccc1-c1ccc(C2C(c3ccccn3)NC(=S)N2Cc2ccccn2)o1.
What is the InChIKey of methyl 2-[5-[5-pyridin-2-yl-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?
The InChIKey is FZGBRWZFWHMDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O3S/c1-32-25(31)19-10-3-2-9-18(19)21-12-13-22(33-21)24-23(20-11-5-7-15-28-20)29-26(34)30(24)16-17-8-4-6-14-27-17/h2-15,23-24H,16H2,1H3,(H,29,34).
What are the key properties of methyl 2-[5-[5-pyridin-2-yl-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?
methyl 2-[5-[5-pyridin-2-yl-3-(pyridin-2-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 2-[5-[5-pyridin-2-yl-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate is sourced from PubChem (CID 133181867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).