3-[3-[3-(2-hydroxyethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid

C24H26N4O3S — CID 133181952

IUPAC3-[3-[3-(2-hydroxyethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1-n1c(C)cc(C2C(c3ccccn3)NC(=S)N2CCO)c1C
InChIInChI=1S/C24H26N4O3S/c1-14-7-8-17(23(30)31)13-20(14)28-15(2)12-18(16(28)3)22-21(19-6-4-5-9-25-19)26-24(32)27(22)10-11-29/h4-9,12-13,21-22,29H,10-11H2,1-3H3,(H,26,32)(H,30,31)
InChIKeyKLRFLDNEIHGCGX-UHFFFAOYSA-N
MW450.56 g/mol
LogP3.46
Rot. Bonds6

About 3-[3-[3-(2-hydroxyethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid

3-[3-[3-(2-hydroxyethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid (PubChem CID 133181952) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is 3-[3-[3-(2-hydroxyethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[3-[3-(2-hydroxyethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid
PubChem CID133181952
Molecular FormulaC24H26N4O3S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC Name3-[3-[3-(2-hydroxyethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1-n1c(C)cc(C2C(c3ccccn3)NC(=S)N2CCO)c1C
InChIInChI=1S/C24H26N4O3S/c1-14-7-8-17(23(30)31)13-20(14)28-15(2)12-18(16(28)3)22-21(19-6-4-5-9-25-19)26-24(32)27(22)10-11-29/h4-9,12-13,21-22,29H,10-11H2,1-3H3,(H,26,32)(H,30,31)
InChIKeyKLRFLDNEIHGCGX-UHFFFAOYSA-N
XLogP3.46
TPSA90.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 53.46
H-Bond Donors ≤ 53
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-(3-butyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid
CID 133222271
3-[2,5-dimethyl-3-[(4S,5R)-3-[3-(4-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]-4-methylbenzoic acid
CID 100683609
3-[3-[(4S,5R)-3-[3-(2-ethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid
CID 100676025
3-[3-[(4R,5R)-3-[3-(2-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid
CID 100698817
3-[3-[3-(4-ethylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid
CID 133158625
3-[3-[3-(4-bromophenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid
CID 133182746
3-[2,5-dimethyl-3-[3-(3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]-4-methylbenzoic acid
CID 133158051
3-[3-[(4S,5S)-3-(4-fluoro-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid
CID 100501408
3-[3-[(4S,5S)-3-(4-bromo-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid
CID 100507528
3-[3-[(4R,5S)-3-(4-fluoro-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid
CID 100501398
5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-(3-hydroxypropyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133182085
3-[2,5-dimethyl-3-[(4S,5R)-3-[3-methyl-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]-4-methylbenzoic acid
CID 100556802

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(2-hydroxyethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid?
The IUPAC name of 3-[3-[3-(2-hydroxyethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid (CID 133181952) is 3-[3-[3-(2-hydroxyethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[3-[3-(2-hydroxyethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid?
The canonical SMILES for 3-[3-[3-(2-hydroxyethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1-n1c(C)cc(C2C(c3ccccn3)NC(=S)N2CCO)c1C.
What is the InChIKey of 3-[3-[3-(2-hydroxyethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid?
The InChIKey is KLRFLDNEIHGCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3S/c1-14-7-8-17(23(30)31)13-20(14)28-15(2)12-18(16(28)3)22-21(19-6-4-5-9-25-19)26-24(32)27(22)10-11-29/h4-9,12-13,21-22,29H,10-11H2,1-3H3,(H,26,32)(H,30,31).
What are the key properties of 3-[3-[3-(2-hydroxyethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid?
3-[3-[3-(2-hydroxyethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid has a molecular weight of 450.56 g/mol, XLogP of 3.46, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(2-hydroxyethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid is sourced from PubChem (CID 133181952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).