5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(1,1-dioxothiolan-3-yl)-4-methyl-2,6-dioxopyridine-3-carbonitrile

C19H17BrN2O6S — CID 6803764

IUPAC5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(1,1-dioxothiolan-3-yl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCOc1cc(C=C2C(=O)N(C3CCS(=O)(=O)C3)C(=O)C(C#N)=C2C)cc(Br)c1O
InChIInChI=1S/C19H17BrN2O6S/c1-10-13(5-11-6-15(20)17(23)16(7-11)28-2)18(24)22(19(25)14(10)8-21)12-3-4-29(26,27)9-12/h5-7,12,23H,3-4,9H2,1-2H3
InChIKeyOJQSSKUONKTPLO-UHFFFAOYSA-N
MW481.32 g/mol
LogP1.94
Rot. Bonds3

About 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(1,1-dioxothiolan-3-yl)-4-methyl-2,6-dioxopyridine-3-carbonitrile

5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(1,1-dioxothiolan-3-yl)-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 6803764) has the molecular formula C19H17BrN2O6S and a molecular weight of 481.32 g/mol. Its IUPAC name is 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(1,1-dioxothiolan-3-yl)-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(1,1-dioxothiolan-3-yl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
PubChem CID6803764
Molecular FormulaC19H17BrN2O6S
Molecular Weight481.32 g/mol
Exact Mass480.00
IUPAC Name5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(1,1-dioxothiolan-3-yl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCOc1cc(C=C2C(=O)N(C3CCS(=O)(=O)C3)C(=O)C(C#N)=C2C)cc(Br)c1O
InChIInChI=1S/C19H17BrN2O6S/c1-10-13(5-11-6-15(20)17(23)16(7-11)28-2)18(24)22(19(25)14(10)8-21)12-3-4-29(26,27)9-12/h5-7,12,23H,3-4,9H2,1-2H3
InChIKeyOJQSSKUONKTPLO-UHFFFAOYSA-N
XLogP1.94
TPSA124.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.32
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_C(11)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-1-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 7723922
(5E)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-methoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 98155851
5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-(1,1-dioxothiolan-3-yl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 6827495
(5E)-1-(1,1-dioxothiolan-3-yl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 6529798
5-[(2,4-dimethoxyphenyl)methylidene]-1-(1,1-dioxothiolan-3-yl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 3791317
1-(1,1-dioxothiolan-3-yl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 3588568
(5E)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-ethoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 34511400
(5E)-5-[(3,4-diethoxyphenyl)methylidene]-1-(1,1-dioxothiolan-3-yl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 6517696
(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-1-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 6579509
1-(1,1-dioxothiolan-3-yl)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 3279984
(5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 6586814
(5Z)-1-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-2,6-dioxo-5-[(E)-3-phenylprop-2-enylidene]pyridine-3-carbonitrile
CID 7740686

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(1,1-dioxothiolan-3-yl)-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(1,1-dioxothiolan-3-yl)-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 6803764) is 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(1,1-dioxothiolan-3-yl)-4-methyl-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(1,1-dioxothiolan-3-yl)-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(1,1-dioxothiolan-3-yl)-4-methyl-2,6-dioxopyridine-3-carbonitrile is COc1cc(C=C2C(=O)N(C3CCS(=O)(=O)C3)C(=O)C(C#N)=C2C)cc(Br)c1O.
What is the InChIKey of 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(1,1-dioxothiolan-3-yl)-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is OJQSSKUONKTPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O6S/c1-10-13(5-11-6-15(20)17(23)16(7-11)28-2)18(24)22(19(25)14(10)8-21)12-3-4-29(26,27)9-12/h5-7,12,23H,3-4,9H2,1-2H3.
What are the key properties of 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(1,1-dioxothiolan-3-yl)-4-methyl-2,6-dioxopyridine-3-carbonitrile?
5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(1,1-dioxothiolan-3-yl)-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 481.32 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(1,1-dioxothiolan-3-yl)-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 6803764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).