ethyl (2Z)-2-[(5E)-3-[(4-fluorophenyl)methyl]-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

C22H20FNO3S2 — CID 6388835

IUPACethyl (2Z)-2-[(5E)-3-[(4-fluorophenyl)methyl]-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C=c1\s/c(=C/c2ccc(SC)cc2)c(=O)n1Cc1ccc(F)cc1
InChIInChI=1S/C22H20FNO3S2/c1-3-27-21(25)13-20-24(14-16-4-8-17(23)9-5-16)22(26)19(29-20)12-15-6-10-18(28-2)11-7-15/h4-13H,3,14H2,1-2H3/b19-12+,20-13-
InChIKeyPRKDREKBWLWBRG-JFUXKBHTSA-N
MW429.54 g/mol
LogP2.99
Rot. Bonds6

About ethyl (2Z)-2-[(5E)-3-[(4-fluorophenyl)methyl]-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

ethyl (2Z)-2-[(5E)-3-[(4-fluorophenyl)methyl]-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 6388835) has the molecular formula C22H20FNO3S2 and a molecular weight of 429.54 g/mol. Its IUPAC name is ethyl (2Z)-2-[(5E)-3-[(4-fluorophenyl)methyl]-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[(5E)-3-[(4-fluorophenyl)methyl]-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
PubChem CID6388835
Molecular FormulaC22H20FNO3S2
Molecular Weight429.54 g/mol
Exact Mass429.09
IUPAC Nameethyl (2Z)-2-[(5E)-3-[(4-fluorophenyl)methyl]-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C=c1\s/c(=C/c2ccc(SC)cc2)c(=O)n1Cc1ccc(F)cc1
InChIInChI=1S/C22H20FNO3S2/c1-3-27-21(25)13-20-24(14-16-4-8-17(23)9-5-16)22(26)19(29-20)12-15-6-10-18(28-2)11-7-15/h4-13H,3,14H2,1-2H3/b19-12+,20-13-
InChIKeyPRKDREKBWLWBRG-JFUXKBHTSA-N
XLogP2.99
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (2Z)-2-[(5E)-3-[(4-fluorophenyl)methyl]-4-oxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]acetate
CID 6389138
ethyl (2Z)-2-[(5E)-3-[(4-fluorophenyl)methyl]-5-[(3-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 92932117
ethyl (2Z)-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-3-phenacyl-1,3-thiazolidin-2-ylidene]acetate
CID 8814841
ethyl (2Z)-2-[(5Z)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 2530628
ethyl (2Z)-2-[(5E)-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-1,3-thiazolidin-2-ylidene]acetate
CID 2485219
ethyl (2E)-2-[(5E)-3-[2-(diethylamino)-2-oxoethyl]-5-[(4-ethylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 98392094
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 (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-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-3-phenacyl-1,3-thiazolidin-2-ylidene]acetate
CID 2530329
ethyl (2Z)-2-[(5E)-5-[(4-chlorophenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 2461430
ethyl 2-[3-[2-(aziridin-1-yl)-2-oxoethyl]-5-[[4-(difluoromethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 4838310
ethyl (2E)-2-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-3-[2-(3-fluoroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 2472539

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[(5E)-3-[(4-fluorophenyl)methyl]-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The IUPAC name of ethyl (2Z)-2-[(5E)-3-[(4-fluorophenyl)methyl]-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (CID 6388835) is ethyl (2Z)-2-[(5E)-3-[(4-fluorophenyl)methyl]-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-[(5E)-3-[(4-fluorophenyl)methyl]-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-[(5E)-3-[(4-fluorophenyl)methyl]-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is CCOC(=O)/C=c1\s/c(=C/c2ccc(SC)cc2)c(=O)n1Cc1ccc(F)cc1.
What is the InChIKey of ethyl (2Z)-2-[(5E)-3-[(4-fluorophenyl)methyl]-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The InChIKey is PRKDREKBWLWBRG-JFUXKBHTSA-N. The full InChI is InChI=1S/C22H20FNO3S2/c1-3-27-21(25)13-20-24(14-16-4-8-17(23)9-5-16)22(26)19(29-20)12-15-6-10-18(28-2)11-7-15/h4-13H,3,14H2,1-2H3/b19-12+,20-13-.
What are the key properties of ethyl (2Z)-2-[(5E)-3-[(4-fluorophenyl)methyl]-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
ethyl (2Z)-2-[(5E)-3-[(4-fluorophenyl)methyl]-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 429.54 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[(5E)-3-[(4-fluorophenyl)methyl]-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 6388835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).