5-[[4-[3-[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]propanoyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C22H18N2O5S — CID 54503212

IUPAC5-[[4-[3-[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]propanoyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1ccc(-c2nc(CCC(=O)c3ccc(C=C4SC(=O)NC4=O)cc3)c(C)o2)o1
InChIInChI=1S/C22H18N2O5S/c1-12-3-10-18(28-12)21-23-16(13(2)29-21)8-9-17(25)15-6-4-14(5-7-15)11-19-20(26)24-22(27)30-19/h3-7,10-11H,8-9H2,1-2H3,(H,24,26,27)
InChIKeyYDWWGSAVCFQUMJ-UHFFFAOYSA-N
MW422.46 g/mol
LogP4.69
Rot. Bonds6

About 5-[[4-[3-[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]propanoyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[4-[3-[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]propanoyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 54503212) has the molecular formula C22H18N2O5S and a molecular weight of 422.46 g/mol. Its IUPAC name is 5-[[4-[3-[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]propanoyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[3-[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]propanoyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID54503212
Molecular FormulaC22H18N2O5S
Molecular Weight422.46 g/mol
Exact Mass422.09
IUPAC Name5-[[4-[3-[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]propanoyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1ccc(-c2nc(CCC(=O)c3ccc(C=C4SC(=O)NC4=O)cc3)c(C)o2)o1
InChIInChI=1S/C22H18N2O5S/c1-12-3-10-18(28-12)21-23-16(13(2)29-21)8-9-17(25)15-6-4-14(5-7-15)11-19-20(26)24-22(27)30-19/h3-7,10-11H,8-9H2,1-2H3,(H,24,26,27)
InChIKeyYDWWGSAVCFQUMJ-UHFFFAOYSA-N
XLogP4.69
TPSA102.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(5E)-5-[[4-[3-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)propanoyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 177384837
5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methylidene]-1,3-oxazolidine-2,4-dione
CID 54068121
4-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methylidene]-1,3-oxazolidine-2,5-dione
CID 173326117
4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]benzaldehyde
CID 14456655
(5E)-5-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 59411536
N-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]-4-methyl-N-(4-methylbenzoyl)benzamide
CID 175547869
5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methyl]thiolane-2,4-dione
CID 158986644
5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 85319247
5-[(2-methyl-1-benzofuran-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 71378242
ethyl 4-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
CID 6283210
[2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]methyl 4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 11633286
4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide
CID 142041140

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[3-[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]propanoyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[3-[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]propanoyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 54503212) is 5-[[4-[3-[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]propanoyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[3-[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]propanoyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[3-[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]propanoyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is Cc1ccc(-c2nc(CCC(=O)c3ccc(C=C4SC(=O)NC4=O)cc3)c(C)o2)o1.
What is the InChIKey of 5-[[4-[3-[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]propanoyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is YDWWGSAVCFQUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O5S/c1-12-3-10-18(28-12)21-23-16(13(2)29-21)8-9-17(25)15-6-4-14(5-7-15)11-19-20(26)24-22(27)30-19/h3-7,10-11H,8-9H2,1-2H3,(H,24,26,27).
What are the key properties of 5-[[4-[3-[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]propanoyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[4-[3-[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]propanoyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 422.46 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[3-[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]propanoyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 54503212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).