methyl 4-[5-[1-(5-chloro-2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate

C25H27ClN4O3S — CID 133155799

IUPACmethyl 4-[5-[1-(5-chloro-2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate
SMILESCOC(=O)CCCN1C(=S)NC(c2ccccn2)C1c1cc(C)n(-c2cc(Cl)ccc2O)c1C
InChIInChI=1S/C25H27ClN4O3S/c1-15-13-18(16(2)30(15)20-14-17(26)9-10-21(20)31)24-23(19-7-4-5-11-27-19)28-25(34)29(24)12-6-8-22(32)33-3/h4-5,7,9-11,13-14,23-24,31H,6,8,12H2,1-3H3,(H,28,34)
InChIKeyWFWKBNJAQYENGO-UHFFFAOYSA-N
MW499.04 g/mol
LogP4.77
Rot. Bonds7

About methyl 4-[5-[1-(5-chloro-2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate

methyl 4-[5-[1-(5-chloro-2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate (PubChem CID 133155799) has the molecular formula C25H27ClN4O3S and a molecular weight of 499.04 g/mol. Its IUPAC name is methyl 4-[5-[1-(5-chloro-2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[5-[1-(5-chloro-2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate
PubChem CID133155799
Molecular FormulaC25H27ClN4O3S
Molecular Weight499.04 g/mol
Exact Mass498.15
IUPAC Namemethyl 4-[5-[1-(5-chloro-2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate
SMILESCOC(=O)CCCN1C(=S)NC(c2ccccn2)C1c1cc(C)n(-c2cc(Cl)ccc2O)c1C
InChIInChI=1S/C25H27ClN4O3S/c1-15-13-18(16(2)30(15)20-14-17(26)9-10-21(20)31)24-23(19-7-4-5-11-27-19)28-25(34)29(24)12-6-8-22(32)33-3/h4-5,7,9-11,13-14,23-24,31H,6,8,12H2,1-3H3,(H,28,34)
InChIKeyWFWKBNJAQYENGO-UHFFFAOYSA-N
XLogP4.77
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.04
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(4S,5S)-5-[1-(5-chloro-2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide
CID 100666383
methyl 4-[5-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate
CID 133155788
methyl 4-[5-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate
CID 133155853
1-(3-anilinopropyl)-5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133242112
methyl 3-[5-[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate
CID 133155683
3-[(4S,5R)-5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide
CID 100691164
5-[1-(5-chloro-2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-chloro-4-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133224464
(4R,5R)-5-[1-(5-chloro-2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 125076579
3-[5-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide
CID 133209493
1-(5-chloro-2-hydroxyphenyl)-5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133224020
2-[5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
CID 133208359
3-[(4S,5S)-5-[1-(2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide
CID 100716304

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[1-(5-chloro-2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate?
The IUPAC name of methyl 4-[5-[1-(5-chloro-2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate (CID 133155799) is methyl 4-[5-[1-(5-chloro-2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate.
What is the SMILES notation for methyl 4-[5-[1-(5-chloro-2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate?
The canonical SMILES for methyl 4-[5-[1-(5-chloro-2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate is COC(=O)CCCN1C(=S)NC(c2ccccn2)C1c1cc(C)n(-c2cc(Cl)ccc2O)c1C.
What is the InChIKey of methyl 4-[5-[1-(5-chloro-2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate?
The InChIKey is WFWKBNJAQYENGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O3S/c1-15-13-18(16(2)30(15)20-14-17(26)9-10-21(20)31)24-23(19-7-4-5-11-27-19)28-25(34)29(24)12-6-8-22(32)33-3/h4-5,7,9-11,13-14,23-24,31H,6,8,12H2,1-3H3,(H,28,34).
What are the key properties of methyl 4-[5-[1-(5-chloro-2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate?
methyl 4-[5-[1-(5-chloro-2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate has a molecular weight of 499.04 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[1-(5-chloro-2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate is sourced from PubChem (CID 133155799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).