ethyl (2Z)-2-[3-[2-(3-fluoroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

C15H15FN2O4S — CID 2435457

IUPACethyl (2Z)-2-[3-[2-(3-fluoroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\SCC(=O)N1CC(=O)Nc1cccc(F)c1
InChIInChI=1S/C15H15FN2O4S/c1-2-22-15(21)7-14-18(13(20)9-23-14)8-12(19)17-11-5-3-4-10(16)6-11/h3-7H,2,8-9H2,1H3,(H,17,19)/b14-7-
InChIKeyRDUWJGPIUSVVRO-AUWJEWJLSA-N
MW338.36 g/mol
LogP1.74
Rot. Bonds5

About ethyl (2Z)-2-[3-[2-(3-fluoroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

ethyl (2Z)-2-[3-[2-(3-fluoroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 2435457) has the molecular formula C15H15FN2O4S and a molecular weight of 338.36 g/mol. Its IUPAC name is ethyl (2Z)-2-[3-[2-(3-fluoroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[3-[2-(3-fluoroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
PubChem CID2435457
Molecular FormulaC15H15FN2O4S
Molecular Weight338.36 g/mol
Exact Mass338.07
IUPAC Nameethyl (2Z)-2-[3-[2-(3-fluoroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\SCC(=O)N1CC(=O)Nc1cccc(F)c1
InChIInChI=1S/C15H15FN2O4S/c1-2-22-15(21)7-14-18(13(20)9-23-14)8-12(19)17-11-5-3-4-10(16)6-11/h3-7H,2,8-9H2,1H3,(H,17,19)/b14-7-
InChIKeyRDUWJGPIUSVVRO-AUWJEWJLSA-N
XLogP1.74
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[3-[2-(3-fluoroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The IUPAC name of ethyl (2Z)-2-[3-[2-(3-fluoroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (CID 2435457) is ethyl (2Z)-2-[3-[2-(3-fluoroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-[3-[2-(3-fluoroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-[3-[2-(3-fluoroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is CCOC(=O)/C=C1\SCC(=O)N1CC(=O)Nc1cccc(F)c1.
What is the InChIKey of ethyl (2Z)-2-[3-[2-(3-fluoroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The InChIKey is RDUWJGPIUSVVRO-AUWJEWJLSA-N. The full InChI is InChI=1S/C15H15FN2O4S/c1-2-22-15(21)7-14-18(13(20)9-23-14)8-12(19)17-11-5-3-4-10(16)6-11/h3-7H,2,8-9H2,1H3,(H,17,19)/b14-7-.
What are the key properties of ethyl (2Z)-2-[3-[2-(3-fluoroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
ethyl (2Z)-2-[3-[2-(3-fluoroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 338.36 g/mol, XLogP of 1.74, 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-[2-(3-fluoroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 2435457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).