3-[2,5-dimethyl-3-[5-pyridin-2-yl-3-(pyridin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid

C27H25N5O2S — CID 133181604

IUPAC3-[2,5-dimethyl-3-[5-pyridin-2-yl-3-(pyridin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
SMILESCc1cc(C2C(c3ccccn3)NC(=S)N2Cc2ccncc2)c(C)n1-c1cccc(C(=O)O)c1
InChIInChI=1S/C27H25N5O2S/c1-17-14-22(18(2)32(17)21-7-5-6-20(15-21)26(33)34)25-24(23-8-3-4-11-29-23)30-27(35)31(25)16-19-9-12-28-13-10-19/h3-15,24-25H,16H2,1-2H3,(H,30,35)(H,33,34)
InChIKeyHMVVLUFXVVCWEW-UHFFFAOYSA-N
MW483.60 g/mol
LogP4.76
Rot. Bonds6

About 3-[2,5-dimethyl-3-[5-pyridin-2-yl-3-(pyridin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid

3-[2,5-dimethyl-3-[5-pyridin-2-yl-3-(pyridin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid (PubChem CID 133181604) has the molecular formula C27H25N5O2S and a molecular weight of 483.60 g/mol. Its IUPAC name is 3-[2,5-dimethyl-3-[5-pyridin-2-yl-3-(pyridin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[2,5-dimethyl-3-[5-pyridin-2-yl-3-(pyridin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
PubChem CID133181604
Molecular FormulaC27H25N5O2S
Molecular Weight483.60 g/mol
Exact Mass483.17
IUPAC Name3-[2,5-dimethyl-3-[5-pyridin-2-yl-3-(pyridin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
SMILESCc1cc(C2C(c3ccccn3)NC(=S)N2Cc2ccncc2)c(C)n1-c1cccc(C(=O)O)c1
InChIInChI=1S/C27H25N5O2S/c1-17-14-22(18(2)32(17)21-7-5-6-20(15-21)26(33)34)25-24(23-8-3-4-11-29-23)30-27(35)31(25)16-19-9-12-28-13-10-19/h3-15,24-25H,16H2,1-2H3,(H,30,35)(H,33,34)
InChIKeyHMVVLUFXVVCWEW-UHFFFAOYSA-N
XLogP4.76
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.60
LogP ≤ 54.76
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

5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-4-ylmethyl)imidazolidine-2-thione
CID 133181612
3-[2,5-dimethyl-3-[3-[3-(3-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
CID 133209319
3-[2,5-dimethyl-3-[(4S,5R)-3-[3-(4-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
CID 100682860
3-[3-[(4R,5R)-3-[3-(2-ethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 100675199
3-[3-[(4R,5S)-3-[3-(2-ethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 100675212
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
3-[3-[3-(3-chloro-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 133224505
3-[3-[3-(4-bromo-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 133224332
methyl 3-[3-[3-[2-(dimethylamino)ethyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 133223516
methyl 3-[3-[(4S,5S)-3-(2-anilino-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 100663970
5-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-propyl-4-pyridin-2-ylimidazolidine-2-thione
CID 133221915
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

Frequently Asked Questions

What is the IUPAC name of 3-[2,5-dimethyl-3-[5-pyridin-2-yl-3-(pyridin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid?
The IUPAC name of 3-[2,5-dimethyl-3-[5-pyridin-2-yl-3-(pyridin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid (CID 133181604) is 3-[2,5-dimethyl-3-[5-pyridin-2-yl-3-(pyridin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 3-[2,5-dimethyl-3-[5-pyridin-2-yl-3-(pyridin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid?
The canonical SMILES for 3-[2,5-dimethyl-3-[5-pyridin-2-yl-3-(pyridin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid is Cc1cc(C2C(c3ccccn3)NC(=S)N2Cc2ccncc2)c(C)n1-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2,5-dimethyl-3-[5-pyridin-2-yl-3-(pyridin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid?
The InChIKey is HMVVLUFXVVCWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O2S/c1-17-14-22(18(2)32(17)21-7-5-6-20(15-21)26(33)34)25-24(23-8-3-4-11-29-23)30-27(35)31(25)16-19-9-12-28-13-10-19/h3-15,24-25H,16H2,1-2H3,(H,30,35)(H,33,34).
What are the key properties of 3-[2,5-dimethyl-3-[5-pyridin-2-yl-3-(pyridin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid?
3-[2,5-dimethyl-3-[5-pyridin-2-yl-3-(pyridin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid has a molecular weight of 483.60 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-dimethyl-3-[5-pyridin-2-yl-3-(pyridin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 133181604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).