2-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

C16H13N3O5S — CID 54613211

IUPAC2-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1cc(NC(=O)COc2ccc(/C=C3/SC(=O)NC3=O)cc2)no1
InChIInChI=1S/C16H13N3O5S/c1-9-6-13(19-24-9)17-14(20)8-23-11-4-2-10(3-5-11)7-12-15(21)18-16(22)25-12/h2-7H,8H2,1H3,(H,17,19,20)(H,18,21,22)/b12-7+
InChIKeyUOUWNUHEPZRRHG-KPKJPENVSA-N
MW359.36 g/mol
LogP2.32
Rot. Bonds5

About 2-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

2-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (PubChem CID 54613211) has the molecular formula C16H13N3O5S and a molecular weight of 359.36 g/mol. Its IUPAC name is 2-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
PubChem CID54613211
Molecular FormulaC16H13N3O5S
Molecular Weight359.36 g/mol
Exact Mass359.06
IUPAC Name2-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1cc(NC(=O)COc2ccc(/C=C3/SC(=O)NC3=O)cc2)no1
InChIInChI=1S/C16H13N3O5S/c1-9-6-13(19-24-9)17-14(20)8-23-11-4-2-10(3-5-11)7-12-15(21)18-16(22)25-12/h2-7H,8H2,1H3,(H,17,19,20)(H,18,21,22)/b12-7+
InChIKeyUOUWNUHEPZRRHG-KPKJPENVSA-N
XLogP2.32
TPSA110.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 52.32
H-Bond Donors ≤ 52
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

2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(5-methyl-1,3-thiazol-2-yl)acetamide
CID 46947462
N-(4-bromo-2-methylphenyl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 162653715
2-[4-[[2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetyl]amino]phenoxy]acetic acid
CID 91755034
methyl 2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 18722852
N-(2-chlorophenyl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 18808430
2-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 16634167
N-(2,4-dimethylphenyl)-2-[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 18808558
N-(5-methyl-1,2-oxazol-3-yl)-2-(4-methylsulfonylphenoxy)acetamide
CID 51174485
N-(5-methyl-1,2-oxazol-3-yl)-2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 1341384
N-(5-methyl-1,2-oxazol-3-yl)-2-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 1341383
N-(1,3-benzothiazol-2-yl)-2-[6-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl]oxyacetamide
CID 166630289
[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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The IUPAC name of 2-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (CID 54613211) is 2-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.
What is the SMILES notation for 2-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The canonical SMILES for 2-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is Cc1cc(NC(=O)COc2ccc(/C=C3/SC(=O)NC3=O)cc2)no1.
What is the InChIKey of 2-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The InChIKey is UOUWNUHEPZRRHG-KPKJPENVSA-N. The full InChI is InChI=1S/C16H13N3O5S/c1-9-6-13(19-24-9)17-14(20)8-23-11-4-2-10(3-5-11)7-12-15(21)18-16(22)25-12/h2-7H,8H2,1H3,(H,17,19,20)(H,18,21,22)/b12-7+.
What are the key properties of 2-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
2-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(5-methyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 359.36 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 54613211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).