3-(2-hydroxy-4-nitrophenyl)-5-[(4-methylsulfanylphenyl)methylidene]-2-phenylimidazol-4-one

C23H17N3O4S — CID 3672275

IUPAC3-(2-hydroxy-4-nitrophenyl)-5-[(4-methylsulfanylphenyl)methylidene]-2-phenylimidazol-4-one
SMILESCSc1ccc(C=C2N=C(c3ccccc3)N(c3ccc([N+](=O)[O-])cc3O)C2=O)cc1
InChIInChI=1S/C23H17N3O4S/c1-31-18-10-7-15(8-11-18)13-19-23(28)25(22(24-19)16-5-3-2-4-6-16)20-12-9-17(26(29)30)14-21(20)27/h2-14,27H,1H3
InChIKeySGMAOAGVCHWDKL-UHFFFAOYSA-N
MW431.47 g/mol
LogP4.86
Rot. Bonds5

About 3-(2-hydroxy-4-nitrophenyl)-5-[(4-methylsulfanylphenyl)methylidene]-2-phenylimidazol-4-one

3-(2-hydroxy-4-nitrophenyl)-5-[(4-methylsulfanylphenyl)methylidene]-2-phenylimidazol-4-one (PubChem CID 3672275) has the molecular formula C23H17N3O4S and a molecular weight of 431.47 g/mol. Its IUPAC name is 3-(2-hydroxy-4-nitrophenyl)-5-[(4-methylsulfanylphenyl)methylidene]-2-phenylimidazol-4-one.

Molecular Properties

Compound Name3-(2-hydroxy-4-nitrophenyl)-5-[(4-methylsulfanylphenyl)methylidene]-2-phenylimidazol-4-one
PubChem CID3672275
Molecular FormulaC23H17N3O4S
Molecular Weight431.47 g/mol
Exact Mass431.09
IUPAC Name3-(2-hydroxy-4-nitrophenyl)-5-[(4-methylsulfanylphenyl)methylidene]-2-phenylimidazol-4-one
SMILESCSc1ccc(C=C2N=C(c3ccccc3)N(c3ccc([N+](=O)[O-])cc3O)C2=O)cc1
InChIInChI=1S/C23H17N3O4S/c1-31-18-10-7-15(8-11-18)13-19-23(28)25(22(24-19)16-5-3-2-4-6-16)20-12-9-17(26(29)30)14-21(20)27/h2-14,27H,1H3
InChIKeySGMAOAGVCHWDKL-UHFFFAOYSA-N
XLogP4.86
TPSA96.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_G(10)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5E)-3-(2-hydroxy-4-nitrophenyl)-5-[(2-hydroxyphenyl)methylidene]-2-phenylimidazol-4-one
CID 26476138
(5E)-3-(2-hydroxy-4-nitrophenyl)-5-[(2-nitrophenyl)methylidene]-2-phenylimidazol-4-one
CID 26476141
(5Z)-3-(4-fluorophenyl)-5-[(4-nitrophenyl)methylidene]-2-phenylimidazol-4-one
CID 2270690
(5Z)-3-(4-benzoylphenyl)-5-[(4-nitrophenyl)methylidene]-2-phenylimidazol-4-one
CID 10814340
2-[(4Z)-4-[(4-methylsulfanylphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]naphthalene-1,5-disulfonic acid
CID 6525376
(5E)-5-benzylidene-3-(4-methoxy-2-nitrophenyl)-2-phenylimidazol-4-one
CID 7343823
3-[[4,6-bis(2-hydroxy-4-nitroanilino)-1,3,5-triazin-2-yl]amino]-5-[(4-methoxyphenyl)methylidene]-2-phenylimidazol-4-one
CID 11980224
(5Z)-5-[(4-hydroxyphenyl)methylidene]-2,3-diphenylimidazol-4-one
CID 102169883
(5E)-3-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-5-[(4-nitrophenyl)methylidene]-2-phenylimidazol-4-one
CID 26476277
(5E)-3-(4-methoxyphenyl)-2-(3-methylphenyl)-5-[(4-nitrophenyl)methylidene]imidazol-4-one
CID 46497390
(5E)-5-[(3-nitrophenyl)methylidene]-2-phenyl-3-([1,3]thiazolo[4,5-b]pyridin-2-yl)imidazol-4-one
CID 26476241
(5Z)-3-[4-benzoyl-2-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-2-phenylimidazol-1-yl]phenyl]-5-[[4-(dimethylamino)phenyl]methylidene]-2-phenylimidazol-4-one
CID 5471575

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-4-nitrophenyl)-5-[(4-methylsulfanylphenyl)methylidene]-2-phenylimidazol-4-one?
The IUPAC name of 3-(2-hydroxy-4-nitrophenyl)-5-[(4-methylsulfanylphenyl)methylidene]-2-phenylimidazol-4-one (CID 3672275) is 3-(2-hydroxy-4-nitrophenyl)-5-[(4-methylsulfanylphenyl)methylidene]-2-phenylimidazol-4-one.
What is the SMILES notation for 3-(2-hydroxy-4-nitrophenyl)-5-[(4-methylsulfanylphenyl)methylidene]-2-phenylimidazol-4-one?
The canonical SMILES for 3-(2-hydroxy-4-nitrophenyl)-5-[(4-methylsulfanylphenyl)methylidene]-2-phenylimidazol-4-one is CSc1ccc(C=C2N=C(c3ccccc3)N(c3ccc([N+](=O)[O-])cc3O)C2=O)cc1.
What is the InChIKey of 3-(2-hydroxy-4-nitrophenyl)-5-[(4-methylsulfanylphenyl)methylidene]-2-phenylimidazol-4-one?
The InChIKey is SGMAOAGVCHWDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O4S/c1-31-18-10-7-15(8-11-18)13-19-23(28)25(22(24-19)16-5-3-2-4-6-16)20-12-9-17(26(29)30)14-21(20)27/h2-14,27H,1H3.
What are the key properties of 3-(2-hydroxy-4-nitrophenyl)-5-[(4-methylsulfanylphenyl)methylidene]-2-phenylimidazol-4-one?
3-(2-hydroxy-4-nitrophenyl)-5-[(4-methylsulfanylphenyl)methylidene]-2-phenylimidazol-4-one has a molecular weight of 431.47 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-4-nitrophenyl)-5-[(4-methylsulfanylphenyl)methylidene]-2-phenylimidazol-4-one is sourced from PubChem (CID 3672275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).