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

C13H13NO3S2 — CID 886031

IUPAC(4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
SMILESCOc1cccc(/C=C2\N=C(SC)SC2=O)c1OC
InChIInChI=1S/C13H13NO3S2/c1-16-10-6-4-5-8(11(10)17-2)7-9-12(15)19-13(14-9)18-3/h4-7H,1-3H3/b9-7-
InChIKeyWVTVUIGSWMLMDR-CLFYSBASSA-N
MW295.39 g/mol
LogP3.04
Rot. Bonds3

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

(4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one (PubChem CID 886031) has the molecular formula C13H13NO3S2 and a molecular weight of 295.39 g/mol. Its IUPAC name is (4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
PubChem CID886031
Molecular FormulaC13H13NO3S2
Molecular Weight295.39 g/mol
Exact Mass295.03
IUPAC Name(4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
SMILESCOc1cccc(/C=C2\N=C(SC)SC2=O)c1OC
InChIInChI=1S/C13H13NO3S2/c1-16-10-6-4-5-8(11(10)17-2)7-9-12(15)19-13(14-9)18-3/h4-7H,1-3H3/b9-7-
InChIKeyWVTVUIGSWMLMDR-CLFYSBASSA-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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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one?
The IUPAC name of (4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one (CID 886031) is (4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one.
What is the SMILES notation for (4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one?
The canonical SMILES for (4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one is COc1cccc(/C=C2\N=C(SC)SC2=O)c1OC.
What is the InChIKey of (4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one?
The InChIKey is WVTVUIGSWMLMDR-CLFYSBASSA-N. The full InChI is InChI=1S/C13H13NO3S2/c1-16-10-6-4-5-8(11(10)17-2)7-9-12(15)19-13(14-9)18-3/h4-7H,1-3H3/b9-7-.
What are the key properties of (4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one?
(4Z)-4-[(2,3-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-[(2,3-dimethoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one is sourced from PubChem (CID 886031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).