4-(2,4-dichlorophenyl)-4-hydroxy-5-imidazol-1-yl-3-sulfanylpentanoic acid

C14H14Cl2N2O3S — CID 88691821

IUPAC4-(2,4-dichlorophenyl)-4-hydroxy-5-imidazol-1-yl-3-sulfanylpentanoic acid
SMILESO=C(O)CC(S)C(O)(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H14Cl2N2O3S/c15-9-1-2-10(11(16)5-9)14(21,12(22)6-13(19)20)7-18-4-3-17-8-18/h1-5,8,12,21-22H,6-7H2,(H,19,20)
InChIKeyUNQWGDRSTQEISB-UHFFFAOYSA-N
MW361.25 g/mol
LogP2.85
Rot. Bonds6

About 4-(2,4-dichlorophenyl)-4-hydroxy-5-imidazol-1-yl-3-sulfanylpentanoic acid

4-(2,4-dichlorophenyl)-4-hydroxy-5-imidazol-1-yl-3-sulfanylpentanoic acid (PubChem CID 88691821) has the molecular formula C14H14Cl2N2O3S and a molecular weight of 361.25 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-4-hydroxy-5-imidazol-1-yl-3-sulfanylpentanoic acid.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)-4-hydroxy-5-imidazol-1-yl-3-sulfanylpentanoic acid
PubChem CID88691821
Molecular FormulaC14H14Cl2N2O3S
Molecular Weight361.25 g/mol
Exact Mass360.01
IUPAC Name4-(2,4-dichlorophenyl)-4-hydroxy-5-imidazol-1-yl-3-sulfanylpentanoic acid
SMILESO=C(O)CC(S)C(O)(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H14Cl2N2O3S/c15-9-1-2-10(11(16)5-9)14(21,12(22)6-13(19)20)7-18-4-3-17-8-18/h1-5,8,12,21-22H,6-7H2,(H,19,20)
InChIKeyUNQWGDRSTQEISB-UHFFFAOYSA-N
XLogP2.85
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.25
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-dichlorophenyl)-2-imidazol-1-yl-1-phenylethanol
CID 13269114
1-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-2-imidazol-1-ylethanol
CID 20519458
2-(2,4-dichlorophenyl)-1-imidazol-1-yl-4-methylpentan-2-ol
CID 13058890
2-(2,4-dichlorophenyl)-1-imidazol-1-ylpent-4-en-2-ol;hydrochloride
CID 70569120
2-(2,4-dichlorophenyl)-1-imidazol-1-yl-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 3068311
2-(2,4-dichlorophenyl)-1-imidazol-1-yl-3-piperazin-1-ylpropan-2-ol
CID 70480605
2-(2,4-dichlorophenyl)-1-imidazol-1-yl-3-morpholin-4-ylpropan-2-ol
CID 13189528
2-(2,4-dichlorophenyl)-1-imidazol-1-yl-3-prop-2-enoxypropan-2-ol
CID 3068282
1-(benzylamino)-2-(2,4-dichlorophenyl)-3-imidazol-1-ylpropan-2-ol
CID 3068301
1-[2-(2,4-dichlorophenyl)-2-fluoro-2-nitroethyl]imidazole;ethane
CID 142515228
1-[2-chloro-2-(2,4-dichlorophenyl)hexyl]imidazole
CID 19759744
(2S)-1-butylsulfanyl-2-(2,4-dichlorophenyl)-3-imidazol-1-ylpropan-2-ol;hydrochloride
CID 70472519

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenyl)-4-hydroxy-5-imidazol-1-yl-3-sulfanylpentanoic acid?
The IUPAC name of 4-(2,4-dichlorophenyl)-4-hydroxy-5-imidazol-1-yl-3-sulfanylpentanoic acid (CID 88691821) is 4-(2,4-dichlorophenyl)-4-hydroxy-5-imidazol-1-yl-3-sulfanylpentanoic acid.
What is the SMILES notation for 4-(2,4-dichlorophenyl)-4-hydroxy-5-imidazol-1-yl-3-sulfanylpentanoic acid?
The canonical SMILES for 4-(2,4-dichlorophenyl)-4-hydroxy-5-imidazol-1-yl-3-sulfanylpentanoic acid is O=C(O)CC(S)C(O)(Cn1ccnc1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 4-(2,4-dichlorophenyl)-4-hydroxy-5-imidazol-1-yl-3-sulfanylpentanoic acid?
The InChIKey is UNQWGDRSTQEISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N2O3S/c15-9-1-2-10(11(16)5-9)14(21,12(22)6-13(19)20)7-18-4-3-17-8-18/h1-5,8,12,21-22H,6-7H2,(H,19,20).
What are the key properties of 4-(2,4-dichlorophenyl)-4-hydroxy-5-imidazol-1-yl-3-sulfanylpentanoic acid?
4-(2,4-dichlorophenyl)-4-hydroxy-5-imidazol-1-yl-3-sulfanylpentanoic acid has a molecular weight of 361.25 g/mol, XLogP of 2.85, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenyl)-4-hydroxy-5-imidazol-1-yl-3-sulfanylpentanoic acid is sourced from PubChem (CID 88691821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).