(4R,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione

C25H21ClN4O2S — CID 100514295

IUPAC(4R,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
SMILESCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(O)cc2)cc1Cl
InChIInChI=1S/C25H21ClN4O2S/c1-32-22-12-9-17(15-19(22)26)30-24(23(28-25(30)33)20-5-2-3-13-27-20)21-6-4-14-29(21)16-7-10-18(31)11-8-16/h2-15,23-24,31H,1H3,(H,28,33)/t23-,24+/m0/s1
InChIKeyNNXPLXDMKMLQEC-BJKOFHAPSA-N
MW476.99 g/mol
LogP5.42
Rot. Bonds5

About (4R,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione

(4R,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100514295) has the molecular formula C25H21ClN4O2S and a molecular weight of 476.99 g/mol. Its IUPAC name is (4R,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name(4R,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID100514295
Molecular FormulaC25H21ClN4O2S
Molecular Weight476.99 g/mol
Exact Mass476.11
IUPAC Name(4R,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
SMILESCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(O)cc2)cc1Cl
InChIInChI=1S/C25H21ClN4O2S/c1-32-22-12-9-17(15-19(22)26)30-24(23(28-25(30)33)20-5-2-3-13-27-20)21-6-4-14-29(21)16-7-10-18(31)11-8-16/h2-15,23-24,31H,1H3,(H,28,33)/t23-,24+/m0/s1
InChIKeyNNXPLXDMKMLQEC-BJKOFHAPSA-N
XLogP5.42
TPSA62.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.99
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100514125
4-[2-[(4S,5R)-3-(3-chloro-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
CID 100514400
1-(3-chloro-4-methoxyphenyl)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)imidazolidine-2-thione
CID 133224416
(4S,5R)-1-(3-chloro-4-methoxyphenyl)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)imidazolidine-2-thione
CID 100510591
methyl 4-[2-[(4R,5S)-3-(3-chloro-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 100516006
(4R,5R)-1-(3-chloro-4-methoxyphenyl)-5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100514514
(4R,5R)-1-(3-chloro-4-methoxyphenyl)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100514448
(4R,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100514078
(4R,5R)-1-(3-chloro-4-methoxyphenyl)-5-[1-(2,4-dichlorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100511416
1-(3-chloro-4-methoxyphenyl)-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133224535
1-(4-hydroxyphenyl)-5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133156385
methyl 2-[2-[(4R,5S)-3-(3-chloro-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 100515934

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of (4R,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 100514295) is (4R,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for (4R,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for (4R,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(O)cc2)cc1Cl.
What is the InChIKey of (4R,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is NNXPLXDMKMLQEC-BJKOFHAPSA-N. The full InChI is InChI=1S/C25H21ClN4O2S/c1-32-22-12-9-17(15-19(22)26)30-24(23(28-25(30)33)20-5-2-3-13-27-20)21-6-4-14-29(21)16-7-10-18(31)11-8-16/h2-15,23-24,31H,1H3,(H,28,33)/t23-,24+/m0/s1.
What are the key properties of (4R,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?
(4R,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 476.99 g/mol, XLogP of 5.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100514295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).