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

C23H23N3O4S — CID 133222517

IUPACmethyl 2-[5-[3-(2-methoxyethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
SMILESCOCCN1C(=S)NC(c2ccccn2)C1c1ccc(-c2ccccc2C(=O)OC)o1
InChIInChI=1S/C23H23N3O4S/c1-28-14-13-26-21(20(25-23(26)31)17-9-5-6-12-24-17)19-11-10-18(30-19)15-7-3-4-8-16(15)22(27)29-2/h3-12,20-21H,13-14H2,1-2H3,(H,25,31)
InChIKeyJMOGCBJXTHQBAE-UHFFFAOYSA-N
MW437.52 g/mol
LogP3.75
Rot. Bonds7

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

methyl 2-[5-[3-(2-methoxyethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate (PubChem CID 133222517) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is methyl 2-[5-[3-(2-methoxyethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[5-[3-(2-methoxyethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
PubChem CID133222517
Molecular FormulaC23H23N3O4S
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC Namemethyl 2-[5-[3-(2-methoxyethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
SMILESCOCCN1C(=S)NC(c2ccccn2)C1c1ccc(-c2ccccc2C(=O)OC)o1
InChIInChI=1S/C23H23N3O4S/c1-28-14-13-26-21(20(25-23(26)31)17-9-5-6-12-24-17)19-11-10-18(30-19)15-7-3-4-8-16(15)22(27)29-2/h3-12,20-21H,13-14H2,1-2H3,(H,25,31)
InChIKeyJMOGCBJXTHQBAE-UHFFFAOYSA-N
XLogP3.75
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.75
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-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
methyl 2-[5-[3-(2-anilino-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
CID 133208432
2-[5-[3-(3-methoxypropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
CID 133222652
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-[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
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-(2-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
CID 133183160
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-[(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-methoxyethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?
The IUPAC name of methyl 2-[5-[3-(2-methoxyethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate (CID 133222517) is methyl 2-[5-[3-(2-methoxyethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate.
What is the SMILES notation for methyl 2-[5-[3-(2-methoxyethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?
The canonical SMILES for methyl 2-[5-[3-(2-methoxyethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate is COCCN1C(=S)NC(c2ccccn2)C1c1ccc(-c2ccccc2C(=O)OC)o1.
What is the InChIKey of methyl 2-[5-[3-(2-methoxyethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?
The InChIKey is JMOGCBJXTHQBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S/c1-28-14-13-26-21(20(25-23(26)31)17-9-5-6-12-24-17)19-11-10-18(30-19)15-7-3-4-8-16(15)22(27)29-2/h3-12,20-21H,13-14H2,1-2H3,(H,25,31).
What are the key properties of methyl 2-[5-[3-(2-methoxyethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?
methyl 2-[5-[3-(2-methoxyethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate has a molecular weight of 437.52 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[3-(2-methoxyethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate is sourced from PubChem (CID 133222517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).