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

C28H25N5O3S — CID 133208426

IUPACmethyl 3-[2-[3-(2-anilino-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1cccc(-n2cccc2C2C(c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)c1
InChIInChI=1S/C28H25N5O3S/c1-36-27(35)19-9-7-12-21(17-19)32-16-8-14-23(32)26-25(22-13-5-6-15-29-22)31-28(37)33(26)18-24(34)30-20-10-3-2-4-11-20/h2-17,25-26H,18H2,1H3,(H,30,34)(H,31,37)
InChIKeyXMSVKYBICGZGRE-UHFFFAOYSA-N
MW511.61 g/mol
LogP4.27
Rot. Bonds7

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

methyl 3-[2-[3-(2-anilino-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate (PubChem CID 133208426) has the molecular formula C28H25N5O3S and a molecular weight of 511.61 g/mol. Its IUPAC name is methyl 3-[2-[3-(2-anilino-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[3-(2-anilino-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
PubChem CID133208426
Molecular FormulaC28H25N5O3S
Molecular Weight511.61 g/mol
Exact Mass511.17
IUPAC Namemethyl 3-[2-[3-(2-anilino-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1cccc(-n2cccc2C2C(c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)c1
InChIInChI=1S/C28H25N5O3S/c1-36-27(35)19-9-7-12-21(17-19)32-16-8-14-23(32)26-25(22-13-5-6-15-29-22)31-28(37)33(26)18-24(34)30-20-10-3-2-4-11-20/h2-17,25-26H,18H2,1H3,(H,30,34)(H,31,37)
InChIKeyXMSVKYBICGZGRE-UHFFFAOYSA-N
XLogP4.27
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.61
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-phenyl-2-[(4R,5S)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetamide
CID 100660705
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
2-[(4R,5S)-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
CID 100661046
2-[5-[1-(3-bromophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
CID 133208375
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
3-[2-[(4R,5S)-3-(3-anilino-3-oxopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
CID 100669503
2-[(4S,5R)-5-[1-(4-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
CID 100660807
methyl 3-[2-[5-pyridin-2-yl-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 133181519
methyl 3-[3-[(4S,5S)-3-(2-anilino-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 100663970
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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[3-(2-anilino-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate?
The IUPAC name of methyl 3-[2-[3-(2-anilino-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate (CID 133208426) is methyl 3-[2-[3-(2-anilino-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 3-[2-[3-(2-anilino-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate?
The canonical SMILES for methyl 3-[2-[3-(2-anilino-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate is COC(=O)c1cccc(-n2cccc2C2C(c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)c1.
What is the InChIKey of methyl 3-[2-[3-(2-anilino-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate?
The InChIKey is XMSVKYBICGZGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O3S/c1-36-27(35)19-9-7-12-21(17-19)32-16-8-14-23(32)26-25(22-13-5-6-15-29-22)31-28(37)33(26)18-24(34)30-20-10-3-2-4-11-20/h2-17,25-26H,18H2,1H3,(H,30,34)(H,31,37).
What are the key properties of methyl 3-[2-[3-(2-anilino-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate?
methyl 3-[2-[3-(2-anilino-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate has a molecular weight of 511.61 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[3-(2-anilino-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate is sourced from PubChem (CID 133208426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).