2-[5-hydroxy-4-[(E)-(2-oxonaphthalen-1-ylidene)methyl]-1-phenylimidazol-2-yl]sulfanylbutanoic acid

C24H20N2O4S — CID 137264891

IUPAC2-[5-hydroxy-4-[(E)-(2-oxonaphthalen-1-ylidene)methyl]-1-phenylimidazol-2-yl]sulfanylbutanoic acid
SMILESCCC(Sc1nc(/C=C2/C(=O)C=Cc3ccccc32)c(O)n1-c1ccccc1)C(=O)O
InChIInChI=1S/C24H20N2O4S/c1-2-21(23(29)30)31-24-25-19(22(28)26(24)16-9-4-3-5-10-16)14-18-17-11-7-6-8-15(17)12-13-20(18)27/h3-14,21,28H,2H2,1H3,(H,29,30)/b18-14+
InChIKeyKMBHKBPVERQVML-NBVRZTHBSA-N
MW432.50 g/mol
LogP4.67
Rot. Bonds6

About 2-[5-hydroxy-4-[(E)-(2-oxonaphthalen-1-ylidene)methyl]-1-phenylimidazol-2-yl]sulfanylbutanoic acid

2-[5-hydroxy-4-[(E)-(2-oxonaphthalen-1-ylidene)methyl]-1-phenylimidazol-2-yl]sulfanylbutanoic acid (PubChem CID 137264891) has the molecular formula C24H20N2O4S and a molecular weight of 432.50 g/mol. Its IUPAC name is 2-[5-hydroxy-4-[(E)-(2-oxonaphthalen-1-ylidene)methyl]-1-phenylimidazol-2-yl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-[5-hydroxy-4-[(E)-(2-oxonaphthalen-1-ylidene)methyl]-1-phenylimidazol-2-yl]sulfanylbutanoic acid
PubChem CID137264891
Molecular FormulaC24H20N2O4S
Molecular Weight432.50 g/mol
Exact Mass432.11
IUPAC Name2-[5-hydroxy-4-[(E)-(2-oxonaphthalen-1-ylidene)methyl]-1-phenylimidazol-2-yl]sulfanylbutanoic acid
SMILESCCC(Sc1nc(/C=C2/C(=O)C=Cc3ccccc32)c(O)n1-c1ccccc1)C(=O)O
InChIInChI=1S/C24H20N2O4S/c1-2-21(23(29)30)31-24-25-19(22(28)26(24)16-9-4-3-5-10-16)14-18-17-11-7-6-8-15(17)12-13-20(18)27/h3-14,21,28H,2H2,1H3,(H,29,30)/b18-14+
InChIKeyKMBHKBPVERQVML-NBVRZTHBSA-N
XLogP4.67
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-hydroxy-4-[(E)-(2-oxonaphthalen-1-ylidene)methyl]-1-phenylimidazol-2-yl]sulfanylbutanoic acid?
The IUPAC name of 2-[5-hydroxy-4-[(E)-(2-oxonaphthalen-1-ylidene)methyl]-1-phenylimidazol-2-yl]sulfanylbutanoic acid (CID 137264891) is 2-[5-hydroxy-4-[(E)-(2-oxonaphthalen-1-ylidene)methyl]-1-phenylimidazol-2-yl]sulfanylbutanoic acid.
What is the SMILES notation for 2-[5-hydroxy-4-[(E)-(2-oxonaphthalen-1-ylidene)methyl]-1-phenylimidazol-2-yl]sulfanylbutanoic acid?
The canonical SMILES for 2-[5-hydroxy-4-[(E)-(2-oxonaphthalen-1-ylidene)methyl]-1-phenylimidazol-2-yl]sulfanylbutanoic acid is CCC(Sc1nc(/C=C2/C(=O)C=Cc3ccccc32)c(O)n1-c1ccccc1)C(=O)O.
What is the InChIKey of 2-[5-hydroxy-4-[(E)-(2-oxonaphthalen-1-ylidene)methyl]-1-phenylimidazol-2-yl]sulfanylbutanoic acid?
The InChIKey is KMBHKBPVERQVML-NBVRZTHBSA-N. The full InChI is InChI=1S/C24H20N2O4S/c1-2-21(23(29)30)31-24-25-19(22(28)26(24)16-9-4-3-5-10-16)14-18-17-11-7-6-8-15(17)12-13-20(18)27/h3-14,21,28H,2H2,1H3,(H,29,30)/b18-14+.
What are the key properties of 2-[5-hydroxy-4-[(E)-(2-oxonaphthalen-1-ylidene)methyl]-1-phenylimidazol-2-yl]sulfanylbutanoic acid?
2-[5-hydroxy-4-[(E)-(2-oxonaphthalen-1-ylidene)methyl]-1-phenylimidazol-2-yl]sulfanylbutanoic acid has a molecular weight of 432.50 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-hydroxy-4-[(E)-(2-oxonaphthalen-1-ylidene)methyl]-1-phenylimidazol-2-yl]sulfanylbutanoic acid is sourced from PubChem (CID 137264891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).