ethyl (2E)-2-[4-oxo-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,3-thiazolidin-2-ylidene]acetate

C16H15N3O4S — CID 47004370

IUPACethyl (2E)-2-[4-oxo-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C=C1/SCC(=O)N1Cc1nnc(-c2ccccc2)o1
InChIInChI=1S/C16H15N3O4S/c1-2-22-15(21)8-14-19(13(20)10-24-14)9-12-17-18-16(23-12)11-6-4-3-5-7-11/h3-8H,2,9-10H2,1H3/b14-8+
InChIKeyZKUXUCAYEGZDOM-RIYZIHGNSA-N
MW345.38 g/mol
LogP2.22
Rot. Bonds5

About ethyl (2E)-2-[4-oxo-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,3-thiazolidin-2-ylidene]acetate

ethyl (2E)-2-[4-oxo-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 47004370) has the molecular formula C16H15N3O4S and a molecular weight of 345.38 g/mol. Its IUPAC name is ethyl (2E)-2-[4-oxo-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[4-oxo-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,3-thiazolidin-2-ylidene]acetate
PubChem CID47004370
Molecular FormulaC16H15N3O4S
Molecular Weight345.38 g/mol
Exact Mass345.08
IUPAC Nameethyl (2E)-2-[4-oxo-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C=C1/SCC(=O)N1Cc1nnc(-c2ccccc2)o1
InChIInChI=1S/C16H15N3O4S/c1-2-22-15(21)8-14-19(13(20)10-24-14)9-12-17-18-16(23-12)11-6-4-3-5-7-11/h3-8H,2,9-10H2,1H3/b14-8+
InChIKeyZKUXUCAYEGZDOM-RIYZIHGNSA-N
XLogP2.22
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2Z)-2-[3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 7667822
ethyl (2Z)-2-[3-[(2R)-2-hydroxy-2-phenylethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 2081040
ethyl (2Z)-2-[3-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 8538231
ethyl (2E)-2-[3-[2-(benzhydrylamino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 2115461
ethyl (2Z)-2-[4-oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]-1,3-thiazolidin-2-ylidene]acetate
CID 6296120
ethyl (2Z)-2-[4-oxo-3-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-1,3-thiazolidin-2-ylidene]acetate
CID 7503851
ethyl (2Z)-2-[4-oxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]-1,3-thiazolidin-2-ylidene]acetate
CID 7667719
ethyl (2E)-2-[3-[2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 92932073
ethyl (2Z)-2-[3-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 2081020
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 7631398
ethyl (2Z)-2-[3-[2-(2-fluoroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 7667736
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7503695

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[4-oxo-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,3-thiazolidin-2-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-[4-oxo-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,3-thiazolidin-2-ylidene]acetate (CID 47004370) is ethyl (2E)-2-[4-oxo-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,3-thiazolidin-2-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[4-oxo-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,3-thiazolidin-2-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[4-oxo-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,3-thiazolidin-2-ylidene]acetate is CCOC(=O)/C=C1/SCC(=O)N1Cc1nnc(-c2ccccc2)o1.
What is the InChIKey of ethyl (2E)-2-[4-oxo-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,3-thiazolidin-2-ylidene]acetate?
The InChIKey is ZKUXUCAYEGZDOM-RIYZIHGNSA-N. The full InChI is InChI=1S/C16H15N3O4S/c1-2-22-15(21)8-14-19(13(20)10-24-14)9-12-17-18-16(23-12)11-6-4-3-5-7-11/h3-8H,2,9-10H2,1H3/b14-8+.
What are the key properties of ethyl (2E)-2-[4-oxo-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,3-thiazolidin-2-ylidene]acetate?
ethyl (2E)-2-[4-oxo-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 345.38 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[4-oxo-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 47004370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).