5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C13H13NO5S — CID 3100428

IUPAC5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(C=C2SC(=O)NC2=O)cc(OC)c1OC
InChIInChI=1S/C13H13NO5S/c1-17-8-4-7(5-9(18-2)11(8)19-3)6-10-12(15)14-13(16)20-10/h4-6H,1-3H3,(H,14,15,16)
InChIKeyQDFOIPGNWHJEBT-UHFFFAOYSA-N
MW295.32 g/mol
LogP2.04
Rot. Bonds4

About 5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 3100428) has the molecular formula C13H13NO5S and a molecular weight of 295.32 g/mol. Its IUPAC name is 5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID3100428
Molecular FormulaC13H13NO5S
Molecular Weight295.32 g/mol
Exact Mass295.05
IUPAC Name5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(C=C2SC(=O)NC2=O)cc(OC)c1OC
InChIInChI=1S/C13H13NO5S/c1-17-8-4-7(5-9(18-2)11(8)19-3)6-10-12(15)14-13(16)20-10/h4-6H,1-3H3,(H,14,15,16)
InChIKeyQDFOIPGNWHJEBT-UHFFFAOYSA-N
XLogP2.04
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 52.04
H-Bond Donors ≤ 51
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

5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 158844505
2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 2796872
(5E)-2-imino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 138376602
(5Z)-5-[[3,4-dimethoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 22268310
5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 54114505
5-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3719783
5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3096053
[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] methanesulfonate
CID 50871142
(5Z)-5-[[3-chloro-4-[2-(3,5-dimethylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2278524
5-[[3-chloro-4-[2-(3,5-dimethylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2896258
(5E)-2-phenylimino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135509300
ethyl 2-[2-chloro-4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]acetate
CID 1232252

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 3100428) is 5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is COc1cc(C=C2SC(=O)NC2=O)cc(OC)c1OC.
What is the InChIKey of 5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is QDFOIPGNWHJEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5S/c1-17-8-4-7(5-9(18-2)11(8)19-3)6-10-12(15)14-13(16)20-10/h4-6H,1-3H3,(H,14,15,16).
What are the key properties of 5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 295.32 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 3100428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).