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

C29H29N5O2S — CID 133156515

IUPAC4-[3-[3-[4-(dimethylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid
SMILESCc1cc(C2C(c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)c(C)n1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C29H29N5O2S/c1-18-17-24(19(2)33(18)22-10-8-20(9-11-22)28(35)36)27-26(25-7-5-6-16-30-25)31-29(37)34(27)23-14-12-21(13-15-23)32(3)4/h5-17,26-27H,1-4H3,(H,31,37)(H,35,36)
InChIKeyRKMZNTPODPFUHO-UHFFFAOYSA-N
MW511.65 g/mol
LogP5.43
Rot. Bonds6

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

4-[3-[3-[4-(dimethylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid (PubChem CID 133156515) has the molecular formula C29H29N5O2S and a molecular weight of 511.65 g/mol. Its IUPAC name is 4-[3-[3-[4-(dimethylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-[3-[4-(dimethylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid
PubChem CID133156515
Molecular FormulaC29H29N5O2S
Molecular Weight511.65 g/mol
Exact Mass511.20
IUPAC Name4-[3-[3-[4-(dimethylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid
SMILESCc1cc(C2C(c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)c(C)n1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C29H29N5O2S/c1-18-17-24(19(2)33(18)22-10-8-20(9-11-22)28(35)36)27-26(25-7-5-6-16-30-25)31-29(37)34(27)23-14-12-21(13-15-23)32(3)4/h5-17,26-27H,1-4H3,(H,31,37)(H,35,36)
InChIKeyRKMZNTPODPFUHO-UHFFFAOYSA-N
XLogP5.43
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.65
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[4-(dimethylamino)phenyl]-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133156493
5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-1-(4-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133156349
5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-1-(4-ethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133158611
5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-1-(2-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133183229
4-[3-[(4S,5S)-3-(4-bromo-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 100506999
1-[4-(dimethylamino)phenyl]-5-[1-(2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133156509
N-[4-[(4R,5S)-5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
CID 100615640
N-[4-[5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide
CID 133242276
5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133224174
4-[3-[(4S,5S)-3-[4-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 100568994
5-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-[4-(dimethylamino)phenyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133156503
5-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-[4-(dimethylamino)phenyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133156506

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[4-(dimethylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
The IUPAC name of 4-[3-[3-[4-(dimethylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid (CID 133156515) is 4-[3-[3-[4-(dimethylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-[3-[4-(dimethylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
The canonical SMILES for 4-[3-[3-[4-(dimethylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid is Cc1cc(C2C(c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)c(C)n1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3-[3-[4-(dimethylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
The InChIKey is RKMZNTPODPFUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O2S/c1-18-17-24(19(2)33(18)22-10-8-20(9-11-22)28(35)36)27-26(25-7-5-6-16-30-25)31-29(37)34(27)23-14-12-21(13-15-23)32(3)4/h5-17,26-27H,1-4H3,(H,31,37)(H,35,36).
What are the key properties of 4-[3-[3-[4-(dimethylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
4-[3-[3-[4-(dimethylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid has a molecular weight of 511.65 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[4-(dimethylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 133156515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).