2-[(2E)-4-oxo-2-[5-(4-propan-2-ylphenyl)penta-3,4-dienylidene]-1,3-thiazolidin-5-yl]acetate

C19H20NO3S- — CID 142410379

IUPAC2-[(2E)-4-oxo-2-[5-(4-propan-2-ylphenyl)penta-3,4-dienylidene]-1,3-thiazolidin-5-yl]acetate
SMILESCC(C)c1ccc(C=C=CC/C=C2\NC(=O)C(CC(=O)[O-])S2)cc1
InChIInChI=1S/C19H21NO3S/c1-13(2)15-10-8-14(9-11-15)6-4-3-5-7-17-20-19(23)16(24-17)12-18(21)22/h3,6-11,13,16H,5,12H2,1-2H3,(H,20,23)(H,21,22)/p-1/b17-7+
InChIKeyZBXYRKVUSYNVLJ-REZTVBANSA-M
MW342.44 g/mol
LogP2.58
Rot. Bonds6

About 2-[(2E)-4-oxo-2-[5-(4-propan-2-ylphenyl)penta-3,4-dienylidene]-1,3-thiazolidin-5-yl]acetate

2-[(2E)-4-oxo-2-[5-(4-propan-2-ylphenyl)penta-3,4-dienylidene]-1,3-thiazolidin-5-yl]acetate (PubChem CID 142410379) has the molecular formula C19H20NO3S- and a molecular weight of 342.44 g/mol. Its IUPAC name is 2-[(2E)-4-oxo-2-[5-(4-propan-2-ylphenyl)penta-3,4-dienylidene]-1,3-thiazolidin-5-yl]acetate.

Molecular Properties

Compound Name2-[(2E)-4-oxo-2-[5-(4-propan-2-ylphenyl)penta-3,4-dienylidene]-1,3-thiazolidin-5-yl]acetate
PubChem CID142410379
Molecular FormulaC19H20NO3S-
Molecular Weight342.44 g/mol
Exact Mass342.12
IUPAC Name2-[(2E)-4-oxo-2-[5-(4-propan-2-ylphenyl)penta-3,4-dienylidene]-1,3-thiazolidin-5-yl]acetate
SMILESCC(C)c1ccc(C=C=CC/C=C2\NC(=O)C(CC(=O)[O-])S2)cc1
InChIInChI=1S/C19H21NO3S/c1-13(2)15-10-8-14(9-11-15)6-4-3-5-7-17-20-19(23)16(24-17)12-18(21)22/h3,6-11,13,16H,5,12H2,1-2H3,(H,20,23)(H,21,22)/p-1/b17-7+
InChIKeyZBXYRKVUSYNVLJ-REZTVBANSA-M
XLogP2.58
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-4-oxo-2-[5-(4-propan-2-ylphenyl)penta-3,4-dienylidene]-1,3-thiazolidin-5-yl]acetate?
The IUPAC name of 2-[(2E)-4-oxo-2-[5-(4-propan-2-ylphenyl)penta-3,4-dienylidene]-1,3-thiazolidin-5-yl]acetate (CID 142410379) is 2-[(2E)-4-oxo-2-[5-(4-propan-2-ylphenyl)penta-3,4-dienylidene]-1,3-thiazolidin-5-yl]acetate.
What is the SMILES notation for 2-[(2E)-4-oxo-2-[5-(4-propan-2-ylphenyl)penta-3,4-dienylidene]-1,3-thiazolidin-5-yl]acetate?
The canonical SMILES for 2-[(2E)-4-oxo-2-[5-(4-propan-2-ylphenyl)penta-3,4-dienylidene]-1,3-thiazolidin-5-yl]acetate is CC(C)c1ccc(C=C=CC/C=C2\NC(=O)C(CC(=O)[O-])S2)cc1.
What is the InChIKey of 2-[(2E)-4-oxo-2-[5-(4-propan-2-ylphenyl)penta-3,4-dienylidene]-1,3-thiazolidin-5-yl]acetate?
The InChIKey is ZBXYRKVUSYNVLJ-REZTVBANSA-M. The full InChI is InChI=1S/C19H21NO3S/c1-13(2)15-10-8-14(9-11-15)6-4-3-5-7-17-20-19(23)16(24-17)12-18(21)22/h3,6-11,13,16H,5,12H2,1-2H3,(H,20,23)(H,21,22)/p-1/b17-7+.
What are the key properties of 2-[(2E)-4-oxo-2-[5-(4-propan-2-ylphenyl)penta-3,4-dienylidene]-1,3-thiazolidin-5-yl]acetate?
2-[(2E)-4-oxo-2-[5-(4-propan-2-ylphenyl)penta-3,4-dienylidene]-1,3-thiazolidin-5-yl]acetate has a molecular weight of 342.44 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-4-oxo-2-[5-(4-propan-2-ylphenyl)penta-3,4-dienylidene]-1,3-thiazolidin-5-yl]acetate is sourced from PubChem (CID 142410379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).