methyl 4-[5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate

C23H22ClFN4O2S — CID 133155794

IUPACmethyl 4-[5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate
SMILESCOC(=O)CCCN1C(=S)NC(c2ccccn2)C1c1cccn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C23H22ClFN4O2S/c1-31-20(30)8-5-13-29-22(21(27-23(29)32)18-6-2-3-11-26-18)19-7-4-12-28(19)15-9-10-17(25)16(24)14-15/h2-4,6-7,9-12,14,21-22H,5,8,13H2,1H3,(H,27,32)
InChIKeyDEBOYEWUCMUMHI-UHFFFAOYSA-N
MW472.97 g/mol
LogP4.59
Rot. Bonds7

About methyl 4-[5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate

methyl 4-[5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate (PubChem CID 133155794) has the molecular formula C23H22ClFN4O2S and a molecular weight of 472.97 g/mol. Its IUPAC name is methyl 4-[5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate
PubChem CID133155794
Molecular FormulaC23H22ClFN4O2S
Molecular Weight472.97 g/mol
Exact Mass472.11
IUPAC Namemethyl 4-[5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate
SMILESCOC(=O)CCCN1C(=S)NC(c2ccccn2)C1c1cccn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C23H22ClFN4O2S/c1-31-20(30)8-5-13-29-22(21(27-23(29)32)18-6-2-3-11-26-18)19-7-4-12-28(19)15-9-10-17(25)16(24)14-15/h2-4,6-7,9-12,14,21-22H,5,8,13H2,1H3,(H,27,32)
InChIKeyDEBOYEWUCMUMHI-UHFFFAOYSA-N
XLogP4.59
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.97
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate
CID 133155885
3-[(4R,5R)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide
CID 100666166
3-[(4S,5R)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide
CID 100696113
5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-[2-(dimethylamino)ethyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133223388
3-[(4R,5S)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide
CID 100680955
3-[(4S,5R)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide
CID 100721093
methyl 4-[5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate
CID 133155789
3-[2-[3-(3-methoxy-3-oxopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
CID 133155713
methyl 4-[5-[1-(2-methoxyethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate
CID 133155802
3-[5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide
CID 133209027
5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione
CID 133241878
methyl 4-[5-[5-(2,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate
CID 133155902

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate?
The IUPAC name of methyl 4-[5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate (CID 133155794) is methyl 4-[5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate.
What is the SMILES notation for methyl 4-[5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate?
The canonical SMILES for methyl 4-[5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate is COC(=O)CCCN1C(=S)NC(c2ccccn2)C1c1cccn1-c1ccc(F)c(Cl)c1.
What is the InChIKey of methyl 4-[5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate?
The InChIKey is DEBOYEWUCMUMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN4O2S/c1-31-20(30)8-5-13-29-22(21(27-23(29)32)18-6-2-3-11-26-18)19-7-4-12-28(19)15-9-10-17(25)16(24)14-15/h2-4,6-7,9-12,14,21-22H,5,8,13H2,1H3,(H,27,32).
What are the key properties of methyl 4-[5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate?
methyl 4-[5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate has a molecular weight of 472.97 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate is sourced from PubChem (CID 133155794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).