ethyl (2Z)-2-[3-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

C15H16ClNO4S — CID 2081020

IUPACethyl (2Z)-2-[3-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\SCC(=O)N1C[C@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C15H16ClNO4S/c1-2-21-15(20)7-14-17(13(19)9-22-14)8-12(18)10-3-5-11(16)6-4-10/h3-7,12,18H,2,8-9H2,1H3/b14-7-/t12-/m0/s1
InChIKeyXYQRYAFOJUPXAY-OBTCNRAFSA-N
MW341.82 g/mol
LogP2.35
Rot. Bonds5

About ethyl (2Z)-2-[3-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

ethyl (2Z)-2-[3-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 2081020) has the molecular formula C15H16ClNO4S and a molecular weight of 341.82 g/mol. Its IUPAC name is ethyl (2Z)-2-[3-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[3-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
PubChem CID2081020
Molecular FormulaC15H16ClNO4S
Molecular Weight341.82 g/mol
Exact Mass341.05
IUPAC Nameethyl (2Z)-2-[3-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\SCC(=O)N1C[C@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C15H16ClNO4S/c1-2-21-15(20)7-14-17(13(19)9-22-14)8-12(18)10-3-5-11(16)6-4-10/h3-7,12,18H,2,8-9H2,1H3/b14-7-/t12-/m0/s1
InChIKeyXYQRYAFOJUPXAY-OBTCNRAFSA-N
XLogP2.35
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.82
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (2Z)-2-[3-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate with MolForge

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Related Compounds

ethyl (2Z)-2-[3-[(2R)-2-hydroxy-2-phenylethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 2081040
ethyl (2Z)-2-[3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 7667822
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 5-chloro-2-hydroxybenzoate
CID 7503758
ethyl (2E)-2-[3-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 2430321
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate
CID 7986332
ethyl (2E)-2-[3-[2-(benzhydrylamino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 2115461
ethyl (2Z)-2-[3-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 7667785
ethyl (2Z)-2-[4-oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]-1,3-thiazolidin-2-ylidene]acetate
CID 6296120
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-chloro-6-fluorobenzoate
CID 7503833
ethyl (2E)-2-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 2401374
ethyl 2-[3-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 3308192
ethyl (2Z)-2-[3-[2-(4-methoxyphenyl)sulfanylethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 9063402

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[3-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The IUPAC name of ethyl (2Z)-2-[3-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (CID 2081020) is ethyl (2Z)-2-[3-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-[3-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-[3-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is CCOC(=O)/C=C1\SCC(=O)N1C[C@H](O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl (2Z)-2-[3-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The InChIKey is XYQRYAFOJUPXAY-OBTCNRAFSA-N. The full InChI is InChI=1S/C15H16ClNO4S/c1-2-21-15(20)7-14-17(13(19)9-22-14)8-12(18)10-3-5-11(16)6-4-10/h3-7,12,18H,2,8-9H2,1H3/b14-7-/t12-/m0/s1.
What are the key properties of ethyl (2Z)-2-[3-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
ethyl (2Z)-2-[3-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 341.82 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[3-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 2081020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).