methyl 3-[2-[5-pyridin-2-yl-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate

C26H23N5O2S — CID 133181519

IUPACmethyl 3-[2-[5-pyridin-2-yl-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1cccc(-n2cccc2C2C(c3ccccn3)NC(=S)N2Cc2cccnc2)c1
InChIInChI=1S/C26H23N5O2S/c1-33-25(32)19-8-4-9-20(15-19)30-14-6-11-22(30)24-23(21-10-2-3-13-28-21)29-26(34)31(24)17-18-7-5-12-27-16-18/h2-16,23-24H,17H2,1H3,(H,29,34)
InChIKeyFBCBGVDGMYGBNR-UHFFFAOYSA-N
MW469.57 g/mol
LogP4.23
Rot. Bonds6

About methyl 3-[2-[5-pyridin-2-yl-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate

methyl 3-[2-[5-pyridin-2-yl-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate (PubChem CID 133181519) has the molecular formula C26H23N5O2S and a molecular weight of 469.57 g/mol. Its IUPAC name is methyl 3-[2-[5-pyridin-2-yl-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[5-pyridin-2-yl-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
PubChem CID133181519
Molecular FormulaC26H23N5O2S
Molecular Weight469.57 g/mol
Exact Mass469.16
IUPAC Namemethyl 3-[2-[5-pyridin-2-yl-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1cccc(-n2cccc2C2C(c3ccccn3)NC(=S)N2Cc2cccnc2)c1
InChIInChI=1S/C26H23N5O2S/c1-33-25(32)19-8-4-9-20(15-19)30-14-6-11-22(30)24-23(21-10-2-3-13-28-21)29-26(34)31(24)17-18-7-5-12-27-16-18/h2-16,23-24H,17H2,1H3,(H,29,34)
InChIKeyFBCBGVDGMYGBNR-UHFFFAOYSA-N
XLogP4.23
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 54.23
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 3-[2-[3-(2-anilino-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 133208426
methyl 3-[2-[3-[3-(4-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 133208900
methyl 3-[2-[(4R,5S)-3-[3-(4-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 100694415
methyl 3-[2-[3-[3-(2-methoxyanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 133209578
methyl 3-[2-[(4R,5R)-3-[3-(2-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 100701648
3-[2-[3-(3-methoxy-3-oxopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
CID 133155713
3-[2-(3-ethyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)pyrrol-1-yl]benzoic acid
CID 133221624
methyl 3-[2-[(4S,5S)-3-[3-(2,5-dimethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 100707854
methyl 3-[2-[3-[4-[(2-phenoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 133242367
methyl 3-[2-[(4R,5S)-3-[4-[(2-phenoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 100540453
methyl 3-[2-[(4R,5R)-3-(4-fluoro-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 100504030
1-(2-hydroxyethyl)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133181971

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[5-pyridin-2-yl-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate?
The IUPAC name of methyl 3-[2-[5-pyridin-2-yl-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate (CID 133181519) is methyl 3-[2-[5-pyridin-2-yl-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 3-[2-[5-pyridin-2-yl-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate?
The canonical SMILES for methyl 3-[2-[5-pyridin-2-yl-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate is COC(=O)c1cccc(-n2cccc2C2C(c3ccccn3)NC(=S)N2Cc2cccnc2)c1.
What is the InChIKey of methyl 3-[2-[5-pyridin-2-yl-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate?
The InChIKey is FBCBGVDGMYGBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O2S/c1-33-25(32)19-8-4-9-20(15-19)30-14-6-11-22(30)24-23(21-10-2-3-13-28-21)29-26(34)31(24)17-18-7-5-12-27-16-18/h2-16,23-24H,17H2,1H3,(H,29,34).
What are the key properties of methyl 3-[2-[5-pyridin-2-yl-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate?
methyl 3-[2-[5-pyridin-2-yl-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate has a molecular weight of 469.57 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[5-pyridin-2-yl-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate is sourced from PubChem (CID 133181519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).