2-[(4Z)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetic acid

C19H16N2O5S — CID 53269869

IUPAC2-[(4Z)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetic acid
SMILESCOc1cccc(/C=C2\N=C(SCC(=O)O)N(c3ccccc3)C2=O)c1O
InChIInChI=1S/C19H16N2O5S/c1-26-15-9-5-6-12(17(15)24)10-14-18(25)21(13-7-3-2-4-8-13)19(20-14)27-11-16(22)23/h2-10,24H,11H2,1H3,(H,22,23)/b14-10-
InChIKeyKWLSEXIAFZBRGP-UVTDQMKNSA-N
MW384.41 g/mol
LogP2.96
Rot. Bonds5

About 2-[(4Z)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetic acid

2-[(4Z)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetic acid (PubChem CID 53269869) has the molecular formula C19H16N2O5S and a molecular weight of 384.41 g/mol. Its IUPAC name is 2-[(4Z)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[(4Z)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetic acid
PubChem CID53269869
Molecular FormulaC19H16N2O5S
Molecular Weight384.41 g/mol
Exact Mass384.08
IUPAC Name2-[(4Z)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetic acid
SMILESCOc1cccc(/C=C2\N=C(SCC(=O)O)N(c3ccccc3)C2=O)c1O
InChIInChI=1S/C19H16N2O5S/c1-26-15-9-5-6-12(17(15)24)10-14-18(25)21(13-7-3-2-4-8-13)19(20-14)27-11-16(22)23/h2-10,24H,11H2,1H3,(H,22,23)/b14-10-
InChIKeyKWLSEXIAFZBRGP-UVTDQMKNSA-N
XLogP2.96
TPSA99.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 52.96
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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Related Compounds

2-[4-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetamide
CID 4292867
N-benzyl-2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetamide
CID 21232548
2-[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[2-(trifluoromethoxy)phenyl]acetamide
CID 87048428
4-[2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-phenyl-2H-oxadiazol-3-ium-5-one
CID 53290971
2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)acetamide
CID 53293932
(5E)-5-[(4-methoxyphenyl)methylidene]-2-phenacylsulfanyl-3-phenylimidazol-4-one;hydrobromide
CID 22693836
(1E)-2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate
CID 53294804
(5Z)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-phenylimidazol-4-one
CID 6513053
methyl 2-[(4Z)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetate
CID 21230696
2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide
CID 53295695
(5Z)-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-phenylimidazolidine-2,4-dione
CID 2177829
2-[4-[2-[(4Z)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid
CID 21172392

Frequently Asked Questions

What is the IUPAC name of 2-[(4Z)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[(4Z)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetic acid (CID 53269869) is 2-[(4Z)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[(4Z)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[(4Z)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetic acid is COc1cccc(/C=C2\N=C(SCC(=O)O)N(c3ccccc3)C2=O)c1O.
What is the InChIKey of 2-[(4Z)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetic acid?
The InChIKey is KWLSEXIAFZBRGP-UVTDQMKNSA-N. The full InChI is InChI=1S/C19H16N2O5S/c1-26-15-9-5-6-12(17(15)24)10-14-18(25)21(13-7-3-2-4-8-13)19(20-14)27-11-16(22)23/h2-10,24H,11H2,1H3,(H,22,23)/b14-10-.
What are the key properties of 2-[(4Z)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetic acid?
2-[(4Z)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetic acid has a molecular weight of 384.41 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4Z)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 53269869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).