(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one

C13H13NO3S2 — CID 750722

IUPAC(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
SMILESCOc1ccc(/C=C2\N=C(SC)SC2=O)cc1OC
InChIInChI=1S/C13H13NO3S2/c1-16-10-5-4-8(7-11(10)17-2)6-9-12(15)19-13(14-9)18-3/h4-7H,1-3H3/b9-6-
InChIKeyMZRPHCAYDKHTAN-TWGQIWQCSA-N
MW295.39 g/mol
LogP3.04
Rot. Bonds3

About (4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one

(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one (PubChem CID 750722) has the molecular formula C13H13NO3S2 and a molecular weight of 295.39 g/mol. Its IUPAC name is (4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
PubChem CID750722
Molecular FormulaC13H13NO3S2
Molecular Weight295.39 g/mol
Exact Mass295.03
IUPAC Name(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
SMILESCOc1ccc(/C=C2\N=C(SC)SC2=O)cc1OC
InChIInChI=1S/C13H13NO3S2/c1-16-10-5-4-8(7-11(10)17-2)6-9-12(15)19-13(14-9)18-3/h4-7H,1-3H3/b9-6-
InChIKeyMZRPHCAYDKHTAN-TWGQIWQCSA-N
XLogP3.04
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one
CID 5394887
S-(4,5-dihydro-1,3-thiazol-2-yl) 3,4-dimethoxybenzenecarbothioate
CID 737547
4-(1,3-benzodioxol-5-ylmethylene)-2-(propylthio)-1,3-thiazol-5(4H)-one
CID 2182824
(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-ethylsulfanyl-1,3-thiazol-5-one
CID 2277833
(4Z)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
CID 2297013
(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(prop-2-en-1-ylsulfanyl)-1,3-thiazol-5(4H)-one
CID 2297232
4-(3,4-dimethoxybenzylidene)-2-(methylthio)-4,5-dihydro-1H-imidazol-5-one
CID 135445603
4-[3-(4-methoxyphenyl)-2-propen-1-ylidene]-2-(methylthio)-1,3-thiazol-5(4H)-one
CID 885679
(4Z)-4-(2,3-dimethoxybenzylidene)-2-(methylsulfanyl)-1,3-thiazol-5(4H)-one
CID 886031
4-(1,3-benzodioxol-5-ylmethylene)-2-(methylthio)-1,3-thiazol-5(4H)-one
CID 2055748
(5Z)-2-amino-5-(3,4-dimethoxybenzylidene)-1,3-thiazol-4(5H)-one
CID 1206249
(4Z)-2-(methylsulfanyl)-4-(3,4,5-trimethoxybenzylidene)-1,3-thiazol-5(4H)-one
CID 750655

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one?
The IUPAC name of (4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one (CID 750722) is (4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one.
What is the SMILES notation for (4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one?
The canonical SMILES for (4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one is COc1ccc(/C=C2\N=C(SC)SC2=O)cc1OC.
What is the InChIKey of (4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one?
The InChIKey is MZRPHCAYDKHTAN-TWGQIWQCSA-N. The full InChI is InChI=1S/C13H13NO3S2/c1-16-10-5-4-8(7-11(10)17-2)6-9-12(15)19-13(14-9)18-3/h4-7H,1-3H3/b9-6-.
What are the key properties of (4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one?
(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one has a molecular weight of 295.39 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one is sourced from PubChem (CID 750722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).