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

C21H21ClN4O2S — CID 133157127

IUPAC1-[3-chloro-4-(2-methoxyethoxy)phenyl]-4-pyridin-2-yl-5-(1H-pyrrol-2-yl)imidazolidine-2-thione
SMILESCOCCOc1ccc(N2C(=S)NC(c3ccccn3)C2c2ccc[nH]2)cc1Cl
InChIInChI=1S/C21H21ClN4O2S/c1-27-11-12-28-18-8-7-14(13-15(18)22)26-20(17-6-4-10-24-17)19(25-21(26)29)16-5-2-3-9-23-16/h2-10,13,19-20,24H,11-12H2,1H3,(H,25,29)
InChIKeyZWKUOPQFJWQGIP-UHFFFAOYSA-N
MW428.95 g/mol
LogP4.27
Rot. Bonds7

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

1-[3-chloro-4-(2-methoxyethoxy)phenyl]-4-pyridin-2-yl-5-(1H-pyrrol-2-yl)imidazolidine-2-thione (PubChem CID 133157127) has the molecular formula C21H21ClN4O2S and a molecular weight of 428.95 g/mol. Its IUPAC name is 1-[3-chloro-4-(2-methoxyethoxy)phenyl]-4-pyridin-2-yl-5-(1H-pyrrol-2-yl)imidazolidine-2-thione.

Molecular Properties

Compound Name1-[3-chloro-4-(2-methoxyethoxy)phenyl]-4-pyridin-2-yl-5-(1H-pyrrol-2-yl)imidazolidine-2-thione
PubChem CID133157127
Molecular FormulaC21H21ClN4O2S
Molecular Weight428.95 g/mol
Exact Mass428.11
IUPAC Name1-[3-chloro-4-(2-methoxyethoxy)phenyl]-4-pyridin-2-yl-5-(1H-pyrrol-2-yl)imidazolidine-2-thione
SMILESCOCCOc1ccc(N2C(=S)NC(c3ccccn3)C2c2ccc[nH]2)cc1Cl
InChIInChI=1S/C21H21ClN4O2S/c1-27-11-12-28-18-8-7-14(13-15(18)22)26-20(17-6-4-10-24-17)19(25-21(26)29)16-5-2-3-9-23-16/h2-10,13,19-20,24H,11-12H2,1H3,(H,25,29)
InChIKeyZWKUOPQFJWQGIP-UHFFFAOYSA-N
XLogP4.27
TPSA62.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.95
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133157135
1-[3-chloro-4-(2-methoxyethoxy)phenyl]-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)imidazolidine-2-thione
CID 133157143
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]-5-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133157179
1-[3-chloro-4-(2-methoxyethoxy)phenyl]-5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133157269
1-[3-chloro-4-(2-methoxyethoxy)phenyl]-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione
CID 133157158
2-methoxy-N-[2-methyl-4-[(4R,5S)-4-pyridin-2-yl-5-(1H-pyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
CID 100578776
2-methoxy-N-[2-methyl-4-[(4S,5S)-4-pyridin-2-yl-5-(1H-pyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
CID 100578786
(4S,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100512118
1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-yl-5-(1H-pyrrol-2-yl)imidazolidine-2-thione
CID 133183674

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(2-methoxyethoxy)phenyl]-4-pyridin-2-yl-5-(1H-pyrrol-2-yl)imidazolidine-2-thione?
The IUPAC name of 1-[3-chloro-4-(2-methoxyethoxy)phenyl]-4-pyridin-2-yl-5-(1H-pyrrol-2-yl)imidazolidine-2-thione (CID 133157127) is 1-[3-chloro-4-(2-methoxyethoxy)phenyl]-4-pyridin-2-yl-5-(1H-pyrrol-2-yl)imidazolidine-2-thione.
What is the SMILES notation for 1-[3-chloro-4-(2-methoxyethoxy)phenyl]-4-pyridin-2-yl-5-(1H-pyrrol-2-yl)imidazolidine-2-thione?
The canonical SMILES for 1-[3-chloro-4-(2-methoxyethoxy)phenyl]-4-pyridin-2-yl-5-(1H-pyrrol-2-yl)imidazolidine-2-thione is COCCOc1ccc(N2C(=S)NC(c3ccccn3)C2c2ccc[nH]2)cc1Cl.
What is the InChIKey of 1-[3-chloro-4-(2-methoxyethoxy)phenyl]-4-pyridin-2-yl-5-(1H-pyrrol-2-yl)imidazolidine-2-thione?
The InChIKey is ZWKUOPQFJWQGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2S/c1-27-11-12-28-18-8-7-14(13-15(18)22)26-20(17-6-4-10-24-17)19(25-21(26)29)16-5-2-3-9-23-16/h2-10,13,19-20,24H,11-12H2,1H3,(H,25,29).
What are the key properties of 1-[3-chloro-4-(2-methoxyethoxy)phenyl]-4-pyridin-2-yl-5-(1H-pyrrol-2-yl)imidazolidine-2-thione?
1-[3-chloro-4-(2-methoxyethoxy)phenyl]-4-pyridin-2-yl-5-(1H-pyrrol-2-yl)imidazolidine-2-thione has a molecular weight of 428.95 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(2-methoxyethoxy)phenyl]-4-pyridin-2-yl-5-(1H-pyrrol-2-yl)imidazolidine-2-thione is sourced from PubChem (CID 133157127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).