ethyl (2Z)-2-[3-[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

C20H22F3N3O5S — CID 6041156

IUPACethyl (2Z)-2-[3-[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\SCC(=O)N1CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIInChI=1S/C20H22F3N3O5S/c1-2-31-19(29)10-18-26(17(28)12-32-18)11-16(27)24-14-9-13(20(21,22)23)3-4-15(14)25-5-7-30-8-6-25/h3-4,9-10H,2,5-8,11-12H2,1H3,(H,24,27)/b18-10-
InChIKeyXWFGIUCFSMOVJB-ZDLGFXPLSA-N
MW473.47 g/mol
LogP2.46
Rot. Bonds6

About ethyl (2Z)-2-[3-[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

ethyl (2Z)-2-[3-[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 6041156) has the molecular formula C20H22F3N3O5S and a molecular weight of 473.47 g/mol. Its IUPAC name is ethyl (2Z)-2-[3-[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[3-[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
PubChem CID6041156
Molecular FormulaC20H22F3N3O5S
Molecular Weight473.47 g/mol
Exact Mass473.12
IUPAC Nameethyl (2Z)-2-[3-[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\SCC(=O)N1CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIInChI=1S/C20H22F3N3O5S/c1-2-31-19(29)10-18-26(17(28)12-32-18)11-16(27)24-14-9-13(20(21,22)23)3-4-15(14)25-5-7-30-8-6-25/h3-4,9-10H,2,5-8,11-12H2,1H3,(H,24,27)/b18-10-
InChIKeyXWFGIUCFSMOVJB-ZDLGFXPLSA-N
XLogP2.46
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.47
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The IUPAC name of ethyl (2Z)-2-[3-[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (CID 6041156) is ethyl (2Z)-2-[3-[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-[3-[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-[3-[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is CCOC(=O)/C=C1\SCC(=O)N1CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1.
What is the InChIKey of ethyl (2Z)-2-[3-[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The InChIKey is XWFGIUCFSMOVJB-ZDLGFXPLSA-N. The full InChI is InChI=1S/C20H22F3N3O5S/c1-2-31-19(29)10-18-26(17(28)12-32-18)11-16(27)24-14-9-13(20(21,22)23)3-4-15(14)25-5-7-30-8-6-25/h3-4,9-10H,2,5-8,11-12H2,1H3,(H,24,27)/b18-10-.
What are the key properties of ethyl (2Z)-2-[3-[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
ethyl (2Z)-2-[3-[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 473.47 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[3-[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 6041156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).