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

C24H25N3O3S — CID 133222184

IUPACmethyl 2-[5-[3-(2-methylpropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(C2C(c3ccccn3)NC(=S)N2CC(C)C)o1
InChIInChI=1S/C24H25N3O3S/c1-15(2)14-27-22(21(26-24(27)31)18-10-6-7-13-25-18)20-12-11-19(30-20)16-8-4-5-9-17(16)23(28)29-3/h4-13,15,21-22H,14H2,1-3H3,(H,26,31)
InChIKeyMLGSPLWINYVFRO-UHFFFAOYSA-N
MW435.55 g/mol
LogP4.76
Rot. Bonds6

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

methyl 2-[5-[3-(2-methylpropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate (PubChem CID 133222184) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is methyl 2-[5-[3-(2-methylpropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[5-[3-(2-methylpropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
PubChem CID133222184
Molecular FormulaC24H25N3O3S
Molecular Weight435.55 g/mol
Exact Mass435.16
IUPAC Namemethyl 2-[5-[3-(2-methylpropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(C2C(c3ccccn3)NC(=S)N2CC(C)C)o1
InChIInChI=1S/C24H25N3O3S/c1-15(2)14-27-22(21(26-24(27)31)18-10-6-7-13-25-18)20-12-11-19(30-20)16-8-4-5-9-17(16)23(28)29-3/h4-13,15,21-22H,14H2,1-3H3,(H,26,31)
InChIKeyMLGSPLWINYVFRO-UHFFFAOYSA-N
XLogP4.76
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[5-[3-(2-methylpropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate with MolForge

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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-[5-pyridin-2-yl-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
CID 133181867
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-(2-hydroxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
CID 133183321
methyl 2-[5-[3-(4-propan-2-ylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
CID 133182163
methyl 2-[5-[3-(2-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
CID 133183160
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-[(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-[(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-[(4R,5S)-3-(3-chloro-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
CID 100516188

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[3-(2-methylpropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?
The IUPAC name of methyl 2-[5-[3-(2-methylpropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate (CID 133222184) is methyl 2-[5-[3-(2-methylpropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate.
What is the SMILES notation for methyl 2-[5-[3-(2-methylpropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?
The canonical SMILES for methyl 2-[5-[3-(2-methylpropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate is COC(=O)c1ccccc1-c1ccc(C2C(c3ccccn3)NC(=S)N2CC(C)C)o1.
What is the InChIKey of methyl 2-[5-[3-(2-methylpropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?
The InChIKey is MLGSPLWINYVFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3S/c1-15(2)14-27-22(21(26-24(27)31)18-10-6-7-13-25-18)20-12-11-19(30-20)16-8-4-5-9-17(16)23(28)29-3/h4-13,15,21-22H,14H2,1-3H3,(H,26,31).
What are the key properties of methyl 2-[5-[3-(2-methylpropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?
methyl 2-[5-[3-(2-methylpropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate has a molecular weight of 435.55 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[3-(2-methylpropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate is sourced from PubChem (CID 133222184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).