(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-2-methylsulfanylimidazol-4-one

C13H14N2O3S — CID 118729943

IUPAC(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-2-methylsulfanylimidazol-4-one
SMILESCOc1cc(/C=C2\N=C(SC)N(C)C2=O)ccc1O
InChIInChI=1S/C13H14N2O3S/c1-15-12(17)9(14-13(15)19-3)6-8-4-5-10(16)11(7-8)18-2/h4-7,16H,1-3H3/b9-6-
InChIKeyJVOAUGFKAWZYFV-TWGQIWQCSA-N
MW278.33 g/mol
LogP1.93
Rot. Bonds2

About (5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-2-methylsulfanylimidazol-4-one

(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-2-methylsulfanylimidazol-4-one (PubChem CID 118729943) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is (5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-2-methylsulfanylimidazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-2-methylsulfanylimidazol-4-one
PubChem CID118729943
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-2-methylsulfanylimidazol-4-one
SMILESCOc1cc(/C=C2\N=C(SC)N(C)C2=O)ccc1O
InChIInChI=1S/C13H14N2O3S/c1-15-12(17)9(14-13(15)19-3)6-8-4-5-10(16)11(7-8)18-2/h4-7,16H,1-3H3/b9-6-
InChIKeyJVOAUGFKAWZYFV-TWGQIWQCSA-N
XLogP1.93
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one
CID 2235987
5-(4-Hydroxy-3-methoxybenzylidene)-1,3-dimethyl-2-thioxo-4-imidazolidinone
CID 822704
(2Z,5Z)-5-(3-ethoxy-4-hydroxybenzylidene)-3-ethyl-2-(ethylimino)thiazolidin-4-one
CID 2143065
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-ethylsulfanyl-3-methylimidazol-4-one
CID 44138246
(5Z)-5-(3-hydroxy-4-methoxybenzylidene)-2-imino-1,3-thiazolidin-4-one
CID 5851417
5-[(4-Hydroxy-3-methoxyphenyl)methylene]-2-imino-1,3-thiazolidin-4-one
CID 1417812
5-(4-methoxybenzylidene)-3-methyl-2-(methylsulfanyl)-3,5-dihydro-4H-imidazol-4-one
CID 1781841
polyandrocarpamine A
CID 135519301
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-propylsulfanylimidazol-4-one
CID 168289232
5-(4-Hydroxy-3-methoxybenzylidene)-3-methyl-2-(methylimino)-1,3-thiazolidin-4-one
CID 7752519
4-(3,4-dimethoxybenzylidene)-2-(methylthio)-4,5-dihydro-1H-imidazol-5-one
CID 135445603
5-(4-Hydroxy-3-methoxy-benzylidene)-2-imino-thiazolidin-4-one
CID 1417813

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-2-methylsulfanylimidazol-4-one?
The IUPAC name of (5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-2-methylsulfanylimidazol-4-one (CID 118729943) is (5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-2-methylsulfanylimidazol-4-one.
What is the SMILES notation for (5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-2-methylsulfanylimidazol-4-one?
The canonical SMILES for (5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-2-methylsulfanylimidazol-4-one is COc1cc(/C=C2\N=C(SC)N(C)C2=O)ccc1O.
What is the InChIKey of (5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-2-methylsulfanylimidazol-4-one?
The InChIKey is JVOAUGFKAWZYFV-TWGQIWQCSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-15-12(17)9(14-13(15)19-3)6-8-4-5-10(16)11(7-8)18-2/h4-7,16H,1-3H3/b9-6-.
What are the key properties of (5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-2-methylsulfanylimidazol-4-one?
(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-2-methylsulfanylimidazol-4-one has a molecular weight of 278.33 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-2-methylsulfanylimidazol-4-one is sourced from PubChem (CID 118729943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).