3-[3-[3-(3-chloro-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid

C28H25ClN4O3S — CID 133224505

IUPAC3-[3-[3-(3-chloro-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid
SMILESCOc1ccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3cccc(C(=O)O)c3)c2C)cc1Cl
InChIInChI=1S/C28H25ClN4O3S/c1-16-13-21(17(2)32(16)19-8-6-7-18(14-19)27(34)35)26-25(23-9-4-5-12-30-23)31-28(37)33(26)20-10-11-24(36-3)22(29)15-20/h4-15,25-26H,1-3H3,(H,31,37)(H,34,35)
InChIKeyUHKVJBYDMQACKS-UHFFFAOYSA-N
MW533.05 g/mol
LogP6.03
Rot. Bonds6

About 3-[3-[3-(3-chloro-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid

3-[3-[3-(3-chloro-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid (PubChem CID 133224505) has the molecular formula C28H25ClN4O3S and a molecular weight of 533.05 g/mol. Its IUPAC name is 3-[3-[3-(3-chloro-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-[3-(3-chloro-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid
PubChem CID133224505
Molecular FormulaC28H25ClN4O3S
Molecular Weight533.05 g/mol
Exact Mass532.13
IUPAC Name3-[3-[3-(3-chloro-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid
SMILESCOc1ccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3cccc(C(=O)O)c3)c2C)cc1Cl
InChIInChI=1S/C28H25ClN4O3S/c1-16-13-21(17(2)32(16)19-8-6-7-18(14-19)27(34)35)26-25(23-9-4-5-12-30-23)31-28(37)33(26)20-10-11-24(36-3)22(29)15-20/h4-15,25-26H,1-3H3,(H,31,37)(H,34,35)
InChIKeyUHKVJBYDMQACKS-UHFFFAOYSA-N
XLogP6.03
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.05
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[3-[(4S,5S)-3-(3-chloro-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 100512942
(4R,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100512851
3-[3-[(4S,5S)-3-[3-chloro-4-(2-methylpropanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 100549890
3-[3-[3-(4-bromo-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 133224332
3-[2,5-dimethyl-3-[3-[4-(4-methylphenoxy)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
CID 133183743
3-[2,5-dimethyl-3-[3-[4-(2-methylphenoxy)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
CID 133183575
(4S,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100513222
3-[3-[(4S,5R)-3-(4-cyclopentyloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 100606720
3-[3-[(4R,5R)-3-(4-cyclopentyloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 100606710
N-[5-[(4S,5S)-5-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide
CID 100592770
3-[3-[(4S,5S)-3-[4-(methanesulfonamido)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 100615449
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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(3-chloro-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
The IUPAC name of 3-[3-[3-(3-chloro-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid (CID 133224505) is 3-[3-[3-(3-chloro-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid.
What is the SMILES notation for 3-[3-[3-(3-chloro-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
The canonical SMILES for 3-[3-[3-(3-chloro-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid is COc1ccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3cccc(C(=O)O)c3)c2C)cc1Cl.
What is the InChIKey of 3-[3-[3-(3-chloro-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
The InChIKey is UHKVJBYDMQACKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN4O3S/c1-16-13-21(17(2)32(16)19-8-6-7-18(14-19)27(34)35)26-25(23-9-4-5-12-30-23)31-28(37)33(26)20-10-11-24(36-3)22(29)15-20/h4-15,25-26H,1-3H3,(H,31,37)(H,34,35).
What are the key properties of 3-[3-[3-(3-chloro-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
3-[3-[3-(3-chloro-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid has a molecular weight of 533.05 g/mol, XLogP of 6.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(3-chloro-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 133224505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).