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

C17H19FN2O4S — CID 24581730

IUPACethyl (2Z)-2-[3-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\SCC(=O)N1CC(=O)NCc1ccc(C)c(F)c1
InChIInChI=1S/C17H19FN2O4S/c1-3-24-17(23)7-16-20(15(22)10-25-16)9-14(21)19-8-12-5-4-11(2)13(18)6-12/h4-7H,3,8-10H2,1-2H3,(H,19,21)/b16-7-
InChIKeyQBBBMHQMZMNAHA-APSNUPSMSA-N
MW366.41 g/mol
LogP1.73
Rot. Bonds6

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

ethyl (2Z)-2-[3-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 24581730) has the molecular formula C17H19FN2O4S and a molecular weight of 366.41 g/mol. Its IUPAC name is ethyl (2Z)-2-[3-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[3-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
PubChem CID24581730
Molecular FormulaC17H19FN2O4S
Molecular Weight366.41 g/mol
Exact Mass366.10
IUPAC Nameethyl (2Z)-2-[3-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\SCC(=O)N1CC(=O)NCc1ccc(C)c(F)c1
InChIInChI=1S/C17H19FN2O4S/c1-3-24-17(23)7-16-20(15(22)10-25-16)9-14(21)19-8-12-5-4-11(2)13(18)6-12/h4-7H,3,8-10H2,1-2H3,(H,19,21)/b16-7-
InChIKeyQBBBMHQMZMNAHA-APSNUPSMSA-N
XLogP1.73
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 51.73
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-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The IUPAC name of ethyl (2Z)-2-[3-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (CID 24581730) is ethyl (2Z)-2-[3-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-[3-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-[3-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is CCOC(=O)/C=C1\SCC(=O)N1CC(=O)NCc1ccc(C)c(F)c1.
What is the InChIKey of ethyl (2Z)-2-[3-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The InChIKey is QBBBMHQMZMNAHA-APSNUPSMSA-N. The full InChI is InChI=1S/C17H19FN2O4S/c1-3-24-17(23)7-16-20(15(22)10-25-16)9-14(21)19-8-12-5-4-11(2)13(18)6-12/h4-7H,3,8-10H2,1-2H3,(H,19,21)/b16-7-.
What are the key properties of ethyl (2Z)-2-[3-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
ethyl (2Z)-2-[3-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 366.41 g/mol, XLogP of 1.73, 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-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 24581730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).