(2Z)-2-[(4-hydroxy-3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)methylidene]naphthalen-1-one

C20H14N2O2S — CID 137269714

IUPAC(2Z)-2-[(4-hydroxy-3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)methylidene]naphthalen-1-one
SMILESO=C1/C(=C\c2[nH]c(=S)n(-c3ccccc3)c2O)C=Cc2ccccc21
InChIInChI=1S/C20H14N2O2S/c23-18-14(11-10-13-6-4-5-9-16(13)18)12-17-19(24)22(20(25)21-17)15-7-2-1-3-8-15/h1-12,24H,(H,21,25)/b14-12-
InChIKeyXEUDGOCNYQIGSR-OWBHPGMISA-N
MW346.41 g/mol
LogP4.53
Rot. Bonds2

About (2Z)-2-[(4-hydroxy-3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)methylidene]naphthalen-1-one

(2Z)-2-[(4-hydroxy-3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)methylidene]naphthalen-1-one (PubChem CID 137269714) has the molecular formula C20H14N2O2S and a molecular weight of 346.41 g/mol. Its IUPAC name is (2Z)-2-[(4-hydroxy-3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)methylidene]naphthalen-1-one.

Molecular Properties

Compound Name(2Z)-2-[(4-hydroxy-3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)methylidene]naphthalen-1-one
PubChem CID137269714
Molecular FormulaC20H14N2O2S
Molecular Weight346.41 g/mol
Exact Mass346.08
IUPAC Name(2Z)-2-[(4-hydroxy-3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)methylidene]naphthalen-1-one
SMILESO=C1/C(=C\c2[nH]c(=S)n(-c3ccccc3)c2O)C=Cc2ccccc21
InChIInChI=1S/C20H14N2O2S/c23-18-14(11-10-13-6-4-5-9-16(13)18)12-17-19(24)22(20(25)21-17)15-7-2-1-3-8-15/h1-12,24H,(H,21,25)/b14-12-
InChIKeyXEUDGOCNYQIGSR-OWBHPGMISA-N
XLogP4.53
TPSA58.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-hydroxy-1-phenyl-5-(pyrrol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one
CID 760742
4-hydroxy-3-(4-methoxyphenyl)-5-[(Z)-(2-methylindol-3-ylidene)methyl]-1H-imidazole-2-thione
CID 135435736
1-(4-fluorophenyl)-6-hydroxy-5-[(E)-(2-phenylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one
CID 135420791
1-(4-chlorophenyl)-6-hydroxy-5-[(E)-(2-phenylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one
CID 135822120
1-(4-bromophenyl)-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one
CID 135447230
4-hydroxy-3-phenyl-5-propan-2-yl-1H-imidazole-2-thione
CID 91536517
1-(4-ethylphenyl)-6-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one
CID 3941895
(2E)-2-pentylidenenaphthalen-1-one
CID 69085981
5-(benzimidazol-2-ylidenemethyl)-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 1390750
1-(4-chlorophenyl)-5-(2,2-diphenylethenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 91020063
1-(3,4-dimethylphenyl)-6-hydroxy-5-[(2-phenylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one
CID 2034701
5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-3-(2-methylphenyl)-1H-imidazole-2-thione
CID 135954939

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(4-hydroxy-3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)methylidene]naphthalen-1-one?
The IUPAC name of (2Z)-2-[(4-hydroxy-3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)methylidene]naphthalen-1-one (CID 137269714) is (2Z)-2-[(4-hydroxy-3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)methylidene]naphthalen-1-one.
What is the SMILES notation for (2Z)-2-[(4-hydroxy-3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)methylidene]naphthalen-1-one?
The canonical SMILES for (2Z)-2-[(4-hydroxy-3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)methylidene]naphthalen-1-one is O=C1/C(=C\c2[nH]c(=S)n(-c3ccccc3)c2O)C=Cc2ccccc21.
What is the InChIKey of (2Z)-2-[(4-hydroxy-3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)methylidene]naphthalen-1-one?
The InChIKey is XEUDGOCNYQIGSR-OWBHPGMISA-N. The full InChI is InChI=1S/C20H14N2O2S/c23-18-14(11-10-13-6-4-5-9-16(13)18)12-17-19(24)22(20(25)21-17)15-7-2-1-3-8-15/h1-12,24H,(H,21,25)/b14-12-.
What are the key properties of (2Z)-2-[(4-hydroxy-3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)methylidene]naphthalen-1-one?
(2Z)-2-[(4-hydroxy-3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)methylidene]naphthalen-1-one has a molecular weight of 346.41 g/mol, XLogP of 4.53, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(4-hydroxy-3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)methylidene]naphthalen-1-one is sourced from PubChem (CID 137269714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).