1-[3-chloro-4-(2-methoxyethoxy)phenyl]-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)imidazolidine-2-thione

C26H24ClN5O2S — CID 133157143

IUPAC1-[3-chloro-4-(2-methoxyethoxy)phenyl]-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)imidazolidine-2-thione
SMILESCOCCOc1ccc(N2C(=S)NC(c3ccccn3)C2c2cccn2-c2ccncc2)cc1Cl
InChIInChI=1S/C26H24ClN5O2S/c1-33-15-16-34-23-8-7-19(17-20(23)27)32-25(24(30-26(32)35)21-5-2-3-11-29-21)22-6-4-14-31(22)18-9-12-28-13-10-18/h2-14,17,24-25H,15-16H2,1H3,(H,30,35)
InChIKeyREDLYJAMORHECM-UHFFFAOYSA-N
MW506.03 g/mol
LogP5.12
Rot. Bonds8

About 1-[3-chloro-4-(2-methoxyethoxy)phenyl]-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)imidazolidine-2-thione

1-[3-chloro-4-(2-methoxyethoxy)phenyl]-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)imidazolidine-2-thione (PubChem CID 133157143) has the molecular formula C26H24ClN5O2S and a molecular weight of 506.03 g/mol. Its IUPAC name is 1-[3-chloro-4-(2-methoxyethoxy)phenyl]-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)imidazolidine-2-thione.

Molecular Properties

Compound Name1-[3-chloro-4-(2-methoxyethoxy)phenyl]-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)imidazolidine-2-thione
PubChem CID133157143
Molecular FormulaC26H24ClN5O2S
Molecular Weight506.03 g/mol
Exact Mass505.13
IUPAC Name1-[3-chloro-4-(2-methoxyethoxy)phenyl]-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)imidazolidine-2-thione
SMILESCOCCOc1ccc(N2C(=S)NC(c3ccccn3)C2c2cccn2-c2ccncc2)cc1Cl
InChIInChI=1S/C26H24ClN5O2S/c1-33-15-16-34-23-8-7-19(17-20(23)27)32-25(24(30-26(32)35)21-5-2-3-11-29-21)22-6-4-14-31(22)18-9-12-28-13-10-18/h2-14,17,24-25H,15-16H2,1H3,(H,30,35)
InChIKeyREDLYJAMORHECM-UHFFFAOYSA-N
XLogP5.12
TPSA64.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.03
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-chloro-4-(2-methoxyethoxy)phenyl]-5-[1-(4-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133157226
1-[3-chloro-4-(2-methoxyethoxy)phenyl]-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133157242
1-[3-chloro-4-(2-methoxyethoxy)phenyl]-5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133157243
1-[3-chloro-4-(2-methoxyethoxy)phenyl]-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione
CID 133157158
(4S,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100514125
(4R,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100514295
4-[2-[(4S,5R)-3-(3-chloro-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
CID 100514400
methyl 4-[2-[(4R,5S)-3-(3-chloro-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 100516006
(4S,5R)-1-(3-chloro-4-methoxyphenyl)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)imidazolidine-2-thione
CID 100510591
1-(3-chloro-4-methoxyphenyl)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)imidazolidine-2-thione
CID 133224416
1-[3-chloro-4-(2-methoxyethoxy)phenyl]-4-pyridin-2-yl-5-(1H-pyrrol-2-yl)imidazolidine-2-thione
CID 133157127
(4R,5R)-1-(3-chloro-4-methoxyphenyl)-5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100514514

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(2-methoxyethoxy)phenyl]-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)imidazolidine-2-thione?
The IUPAC name of 1-[3-chloro-4-(2-methoxyethoxy)phenyl]-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)imidazolidine-2-thione (CID 133157143) is 1-[3-chloro-4-(2-methoxyethoxy)phenyl]-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)imidazolidine-2-thione.
What is the SMILES notation for 1-[3-chloro-4-(2-methoxyethoxy)phenyl]-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)imidazolidine-2-thione?
The canonical SMILES for 1-[3-chloro-4-(2-methoxyethoxy)phenyl]-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)imidazolidine-2-thione is COCCOc1ccc(N2C(=S)NC(c3ccccn3)C2c2cccn2-c2ccncc2)cc1Cl.
What is the InChIKey of 1-[3-chloro-4-(2-methoxyethoxy)phenyl]-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)imidazolidine-2-thione?
The InChIKey is REDLYJAMORHECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5O2S/c1-33-15-16-34-23-8-7-19(17-20(23)27)32-25(24(30-26(32)35)21-5-2-3-11-29-21)22-6-4-14-31(22)18-9-12-28-13-10-18/h2-14,17,24-25H,15-16H2,1H3,(H,30,35).
What are the key properties of 1-[3-chloro-4-(2-methoxyethoxy)phenyl]-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)imidazolidine-2-thione?
1-[3-chloro-4-(2-methoxyethoxy)phenyl]-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)imidazolidine-2-thione has a molecular weight of 506.03 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(2-methoxyethoxy)phenyl]-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)imidazolidine-2-thione is sourced from PubChem (CID 133157143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).