ethyl (2E)-2-[(5E)-3-[2-(diethylamino)-2-oxoethyl]-5-[(4-ethylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

C22H28N2O4S — CID 98392094

IUPACethyl (2E)-2-[(5E)-3-[2-(diethylamino)-2-oxoethyl]-5-[(4-ethylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C=c1/s/c(=C/c2ccc(CC)cc2)c(=O)n1CC(=O)N(CC)CC
InChIInChI=1S/C22H28N2O4S/c1-5-16-9-11-17(12-10-16)13-18-22(27)24(15-19(25)23(6-2)7-3)20(29-18)14-21(26)28-8-4/h9-14H,5-8,15H2,1-4H3/b18-13+,20-14+
InChIKeyJKXZTGUKYFFOET-UHOXYHJQSA-N
MW416.54 g/mol
LogP1.51
Rot. Bonds8

About ethyl (2E)-2-[(5E)-3-[2-(diethylamino)-2-oxoethyl]-5-[(4-ethylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

ethyl (2E)-2-[(5E)-3-[2-(diethylamino)-2-oxoethyl]-5-[(4-ethylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 98392094) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is ethyl (2E)-2-[(5E)-3-[2-(diethylamino)-2-oxoethyl]-5-[(4-ethylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[(5E)-3-[2-(diethylamino)-2-oxoethyl]-5-[(4-ethylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
PubChem CID98392094
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Nameethyl (2E)-2-[(5E)-3-[2-(diethylamino)-2-oxoethyl]-5-[(4-ethylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C=c1/s/c(=C/c2ccc(CC)cc2)c(=O)n1CC(=O)N(CC)CC
InChIInChI=1S/C22H28N2O4S/c1-5-16-9-11-17(12-10-16)13-18-22(27)24(15-19(25)23(6-2)7-3)20(29-18)14-21(26)28-8-4/h9-14H,5-8,15H2,1-4H3/b18-13+,20-14+
InChIKeyJKXZTGUKYFFOET-UHOXYHJQSA-N
XLogP1.51
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (2Z)-2-[(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-[2-(diethylamino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 29423728
ethyl (2Z)-2-[(5Z)-3-[2-(diethylamino)-2-oxoethyl]-5-[(4-methoxy-3-propoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 16555607
ethyl (2Z)-2-[(5Z)-3-[2-(dimethylamino)-2-oxoethyl]-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetate
CID 2530554
ethyl (2Z)-2-[(5E)-5-[(4-chlorophenyl)methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 2449468
ethyl 2-[3-[2-(diethylamino)-2-oxoethyl]-5-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 76855099
ethyl (2E)-2-[(5Z)-3-[2-(diethylamino)-2-oxoethyl]-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 84582931
ethyl (2Z)-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-3-phenacyl-1,3-thiazolidin-2-ylidene]acetate
CID 8814841
ethyl (2Z)-2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-3-phenacyl-1,3-thiazolidin-2-ylidene]acetate
CID 2530329
ethyl (2Z)-2-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 7973447
ethyl (2Z)-2-[(5E)-3-[(4-fluorophenyl)methyl]-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 6388835
ethyl (2Z)-2-[(5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-3-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 2492543
ethyl (2Z)-2-[(5E)-3-[(4-fluorophenyl)methyl]-4-oxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]acetate
CID 6389138

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(5E)-3-[2-(diethylamino)-2-oxoethyl]-5-[(4-ethylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-[(5E)-3-[2-(diethylamino)-2-oxoethyl]-5-[(4-ethylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (CID 98392094) is ethyl (2E)-2-[(5E)-3-[2-(diethylamino)-2-oxoethyl]-5-[(4-ethylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[(5E)-3-[2-(diethylamino)-2-oxoethyl]-5-[(4-ethylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[(5E)-3-[2-(diethylamino)-2-oxoethyl]-5-[(4-ethylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is CCOC(=O)/C=c1/s/c(=C/c2ccc(CC)cc2)c(=O)n1CC(=O)N(CC)CC.
What is the InChIKey of ethyl (2E)-2-[(5E)-3-[2-(diethylamino)-2-oxoethyl]-5-[(4-ethylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The InChIKey is JKXZTGUKYFFOET-UHOXYHJQSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-5-16-9-11-17(12-10-16)13-18-22(27)24(15-19(25)23(6-2)7-3)20(29-18)14-21(26)28-8-4/h9-14H,5-8,15H2,1-4H3/b18-13+,20-14+.
What are the key properties of ethyl (2E)-2-[(5E)-3-[2-(diethylamino)-2-oxoethyl]-5-[(4-ethylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
ethyl (2E)-2-[(5E)-3-[2-(diethylamino)-2-oxoethyl]-5-[(4-ethylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 416.54 g/mol, XLogP of 1.51, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(5E)-3-[2-(diethylamino)-2-oxoethyl]-5-[(4-ethylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 98392094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).