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

C26H21ClN4O3S — CID 100514400

IUPAC4-[2-[(4S,5R)-3-(3-chloro-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
SMILESCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C(=O)O)cc2)cc1Cl
InChIInChI=1S/C26H21ClN4O3S/c1-34-22-12-11-18(15-19(22)27)31-24(23(29-26(31)35)20-5-2-3-13-28-20)21-6-4-14-30(21)17-9-7-16(8-10-17)25(32)33/h2-15,23-24H,1H3,(H,29,35)(H,32,33)/t23-,24+/m0/s1
InChIKeyARDLVZZTKAHDHS-BJKOFHAPSA-N
MW505.00 g/mol
LogP5.41
Rot. Bonds6

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

4-[2-[(4S,5R)-3-(3-chloro-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid (PubChem CID 100514400) has the molecular formula C26H21ClN4O3S and a molecular weight of 505.00 g/mol. Its IUPAC name is 4-[2-[(4S,5R)-3-(3-chloro-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(4S,5R)-3-(3-chloro-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
PubChem CID100514400
Molecular FormulaC26H21ClN4O3S
Molecular Weight505.00 g/mol
Exact Mass504.10
IUPAC Name4-[2-[(4S,5R)-3-(3-chloro-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
SMILESCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C(=O)O)cc2)cc1Cl
InChIInChI=1S/C26H21ClN4O3S/c1-34-22-12-11-18(15-19(22)27)31-24(23(29-26(31)35)20-5-2-3-13-28-20)21-6-4-14-30(21)17-9-7-16(8-10-17)25(32)33/h2-15,23-24H,1H3,(H,29,35)(H,32,33)/t23-,24+/m0/s1
InChIKeyARDLVZZTKAHDHS-BJKOFHAPSA-N
XLogP5.41
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.00
LogP ≤ 55.41
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

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,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100514295
(4S,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100514125
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
(4R,5R)-1-(3-chloro-4-methoxyphenyl)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100514448
4-[2-[(4S,5R)-3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
CID 100520353
(4R,5R)-1-(3-chloro-4-methoxyphenyl)-5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100514514
methyl 2-[2-[(4R,5S)-3-(3-chloro-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 100515934
(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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4S,5R)-3-(3-chloro-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid?
The IUPAC name of 4-[2-[(4S,5R)-3-(3-chloro-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid (CID 100514400) is 4-[2-[(4S,5R)-3-(3-chloro-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 4-[2-[(4S,5R)-3-(3-chloro-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid?
The canonical SMILES for 4-[2-[(4S,5R)-3-(3-chloro-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid is COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C(=O)O)cc2)cc1Cl.
What is the InChIKey of 4-[2-[(4S,5R)-3-(3-chloro-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid?
The InChIKey is ARDLVZZTKAHDHS-BJKOFHAPSA-N. The full InChI is InChI=1S/C26H21ClN4O3S/c1-34-22-12-11-18(15-19(22)27)31-24(23(29-26(31)35)20-5-2-3-13-28-20)21-6-4-14-30(21)17-9-7-16(8-10-17)25(32)33/h2-15,23-24H,1H3,(H,29,35)(H,32,33)/t23-,24+/m0/s1.
What are the key properties of 4-[2-[(4S,5R)-3-(3-chloro-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid?
4-[2-[(4S,5R)-3-(3-chloro-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid has a molecular weight of 505.00 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4S,5R)-3-(3-chloro-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 100514400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).