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

C21H21NO5S — CID 1498743

IUPAC3-[(4-methylphenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(C=C2SC(=O)N(Cc3ccc(C)cc3)C2=O)cc(OC)c1OC
InChIInChI=1S/C21H21NO5S/c1-13-5-7-14(8-6-13)12-22-20(23)18(28-21(22)24)11-15-9-16(25-2)19(27-4)17(10-15)26-3/h5-11H,12H2,1-4H3
InChIKeyMNIWZHXVMWEFGB-UHFFFAOYSA-N
MW399.47 g/mol
LogP4.26
Rot. Bonds6

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

3-[(4-methylphenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 1498743) has the molecular formula C21H21NO5S and a molecular weight of 399.47 g/mol. Its IUPAC name is 3-[(4-methylphenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[(4-methylphenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID1498743
Molecular FormulaC21H21NO5S
Molecular Weight399.47 g/mol
Exact Mass399.11
IUPAC Name3-[(4-methylphenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(C=C2SC(=O)N(Cc3ccc(C)cc3)C2=O)cc(OC)c1OC
InChIInChI=1S/C21H21NO5S/c1-13-5-7-14(8-6-13)12-22-20(23)18(28-21(22)24)11-15-9-16(25-2)19(27-4)17(10-15)26-3/h5-11H,12H2,1-4H3
InChIKeyMNIWZHXVMWEFGB-UHFFFAOYSA-N
XLogP4.26
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 54.26
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

3-[(4-chlorophenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2899189
(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 2186525
(5Z)-3-(hydroxymethyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1240601
3-benzyl-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3290712
3-(2-aminoethyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride
CID 53411496
(5Z)-3-[(4-bromophenyl)methyl]-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6017760
(5Z)-3-[(4-chlorophenyl)methyl]-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6188254
(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126058414
(5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 6176584
2,3-dimethoxy-6-[(E)-[3-[(4-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 27410998
2-[2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethylazanium chloride
CID 73449644
(5E)-3-[(4-chlorophenyl)methyl]-5-[[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126228791

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[(4-methylphenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 1498743) is 3-[(4-methylphenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[(4-methylphenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[(4-methylphenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is COc1cc(C=C2SC(=O)N(Cc3ccc(C)cc3)C2=O)cc(OC)c1OC.
What is the InChIKey of 3-[(4-methylphenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is MNIWZHXVMWEFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5S/c1-13-5-7-14(8-6-13)12-22-20(23)18(28-21(22)24)11-15-9-16(25-2)19(27-4)17(10-15)26-3/h5-11H,12H2,1-4H3.
What are the key properties of 3-[(4-methylphenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
3-[(4-methylphenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 399.47 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1498743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).