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

C16H17FN2O4S — CID 7667758

IUPACethyl (2Z)-2-[3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\SCC(=O)N1CC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C16H17FN2O4S/c1-2-23-16(22)7-15-19(14(21)10-24-15)9-13(20)18-8-11-3-5-12(17)6-4-11/h3-7H,2,8-10H2,1H3,(H,18,20)/b15-7-
InChIKeyLWHGWXGCHCSCKY-CHHVJCJISA-N
MW352.39 g/mol
LogP1.42
Rot. Bonds6

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

ethyl (2Z)-2-[3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 7667758) has the molecular formula C16H17FN2O4S and a molecular weight of 352.39 g/mol. Its IUPAC name is ethyl (2Z)-2-[3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
PubChem CID7667758
Molecular FormulaC16H17FN2O4S
Molecular Weight352.39 g/mol
Exact Mass352.09
IUPAC Nameethyl (2Z)-2-[3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\SCC(=O)N1CC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C16H17FN2O4S/c1-2-23-16(22)7-15-19(14(21)10-24-15)9-13(20)18-8-11-3-5-12(17)6-4-11/h3-7H,2,8-10H2,1H3,(H,18,20)/b15-7-
InChIKeyLWHGWXGCHCSCKY-CHHVJCJISA-N
XLogP1.42
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 51.42
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-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The IUPAC name of ethyl (2Z)-2-[3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (CID 7667758) is ethyl (2Z)-2-[3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-[3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-[3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is CCOC(=O)/C=C1\SCC(=O)N1CC(=O)NCc1ccc(F)cc1.
What is the InChIKey of ethyl (2Z)-2-[3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The InChIKey is LWHGWXGCHCSCKY-CHHVJCJISA-N. The full InChI is InChI=1S/C16H17FN2O4S/c1-2-23-16(22)7-15-19(14(21)10-24-15)9-13(20)18-8-11-3-5-12(17)6-4-11/h3-7H,2,8-10H2,1H3,(H,18,20)/b15-7-.
What are the key properties of ethyl (2Z)-2-[3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
ethyl (2Z)-2-[3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 352.39 g/mol, XLogP of 1.42, 6 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-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 7667758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).