[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-1-benzofuran-6-yl] hydrogen sulfite

C17H15NO5S — CID 176647358

IUPAC[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-1-benzofuran-6-yl] hydrogen sulfite
SMILESCN(C)c1ccc(/C=C2\Oc3cc(OS(=O)O)ccc3C2=O)cc1
InChIInChI=1S/C17H15NO5S/c1-18(2)12-5-3-11(4-6-12)9-16-17(19)14-8-7-13(23-24(20)21)10-15(14)22-16/h3-10H,1-2H3,(H,20,21)/b16-9-
InChIKeyRFTGZSDNJWPWFJ-SXGWCWSVSA-N
MW345.38 g/mol
LogP2.88
Rot. Bonds4

About [(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-1-benzofuran-6-yl] hydrogen sulfite

[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-1-benzofuran-6-yl] hydrogen sulfite (PubChem CID 176647358) has the molecular formula C17H15NO5S and a molecular weight of 345.38 g/mol. Its IUPAC name is [(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-1-benzofuran-6-yl] hydrogen sulfite.

Molecular Properties

Compound Name[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-1-benzofuran-6-yl] hydrogen sulfite
PubChem CID176647358
Molecular FormulaC17H15NO5S
Molecular Weight345.38 g/mol
Exact Mass345.07
IUPAC Name[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-1-benzofuran-6-yl] hydrogen sulfite
SMILESCN(C)c1ccc(/C=C2\Oc3cc(OS(=O)O)ccc3C2=O)cc1
InChIInChI=1S/C17H15NO5S/c1-18(2)12-5-3-11(4-6-12)9-16-17(19)14-8-7-13(23-24(20)21)10-15(14)22-16/h3-10H,1-2H3,(H,20,21)/b16-9-
InChIKeyRFTGZSDNJWPWFJ-SXGWCWSVSA-N
XLogP2.88
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 110275335
[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate
CID 110274363
2-[(4-hydroxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one
CID 578349
[2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate
CID 3993261
(2Z)-2-benzylidene-6-methoxy-1-benzofuran-3-one
CID 642380
(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-5-methyl-1-benzofuran-3-one
CID 18823534
[2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate
CID 3916059
[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methylpropanoate
CID 908051
[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-3-oxo-1-benzofuran-6-yl] 2,2-dimethylpropanoate
CID 95015810
2-[(3,5-dimethoxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one
CID 85064486
6-(difluoromethoxy)-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 171340855
(2R)-2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid
CID 7003430

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-1-benzofuran-6-yl] hydrogen sulfite?
The IUPAC name of [(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-1-benzofuran-6-yl] hydrogen sulfite (CID 176647358) is [(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-1-benzofuran-6-yl] hydrogen sulfite.
What is the SMILES notation for [(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-1-benzofuran-6-yl] hydrogen sulfite?
The canonical SMILES for [(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-1-benzofuran-6-yl] hydrogen sulfite is CN(C)c1ccc(/C=C2\Oc3cc(OS(=O)O)ccc3C2=O)cc1.
What is the InChIKey of [(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-1-benzofuran-6-yl] hydrogen sulfite?
The InChIKey is RFTGZSDNJWPWFJ-SXGWCWSVSA-N. The full InChI is InChI=1S/C17H15NO5S/c1-18(2)12-5-3-11(4-6-12)9-16-17(19)14-8-7-13(23-24(20)21)10-15(14)22-16/h3-10H,1-2H3,(H,20,21)/b16-9-.
What are the key properties of [(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-1-benzofuran-6-yl] hydrogen sulfite?
[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-1-benzofuran-6-yl] hydrogen sulfite has a molecular weight of 345.38 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-1-benzofuran-6-yl] hydrogen sulfite is sourced from PubChem (CID 176647358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).