ethyl 2-[5-[(4-chlorophenyl)methylidene]-4-oxo-3-phenacyl-1,3-thiazolidin-2-ylidene]acetate

C22H18ClNO4S — CID 4876273

IUPACethyl 2-[5-[(4-chlorophenyl)methylidene]-4-oxo-3-phenacyl-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)C=c1sc(=Cc2ccc(Cl)cc2)c(=O)n1CC(=O)c1ccccc1
InChIInChI=1S/C22H18ClNO4S/c1-2-28-21(26)13-20-24(14-18(25)16-6-4-3-5-7-16)22(27)19(29-20)12-15-8-10-17(23)11-9-15/h3-13H,2,14H2,1H3
InChIKeyBRFGZJFIMYJKBY-UHFFFAOYSA-N
MW427.91 g/mol
LogP2.62
Rot. Bonds6

About ethyl 2-[5-[(4-chlorophenyl)methylidene]-4-oxo-3-phenacyl-1,3-thiazolidin-2-ylidene]acetate

ethyl 2-[5-[(4-chlorophenyl)methylidene]-4-oxo-3-phenacyl-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 4876273) has the molecular formula C22H18ClNO4S and a molecular weight of 427.91 g/mol. Its IUPAC name is ethyl 2-[5-[(4-chlorophenyl)methylidene]-4-oxo-3-phenacyl-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[(4-chlorophenyl)methylidene]-4-oxo-3-phenacyl-1,3-thiazolidin-2-ylidene]acetate
PubChem CID4876273
Molecular FormulaC22H18ClNO4S
Molecular Weight427.91 g/mol
Exact Mass427.06
IUPAC Nameethyl 2-[5-[(4-chlorophenyl)methylidene]-4-oxo-3-phenacyl-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)C=c1sc(=Cc2ccc(Cl)cc2)c(=O)n1CC(=O)c1ccccc1
InChIInChI=1S/C22H18ClNO4S/c1-2-28-21(26)13-20-24(14-18(25)16-6-4-3-5-7-16)22(27)19(29-20)12-15-8-10-17(23)11-9-15/h3-13H,2,14H2,1H3
InChIKeyBRFGZJFIMYJKBY-UHFFFAOYSA-N
XLogP2.62
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[(4-chlorophenyl)methylidene]-4-oxo-3-phenacyl-1,3-thiazolidin-2-ylidene]acetate?
The IUPAC name of ethyl 2-[5-[(4-chlorophenyl)methylidene]-4-oxo-3-phenacyl-1,3-thiazolidin-2-ylidene]acetate (CID 4876273) is ethyl 2-[5-[(4-chlorophenyl)methylidene]-4-oxo-3-phenacyl-1,3-thiazolidin-2-ylidene]acetate.
What is the SMILES notation for ethyl 2-[5-[(4-chlorophenyl)methylidene]-4-oxo-3-phenacyl-1,3-thiazolidin-2-ylidene]acetate?
The canonical SMILES for ethyl 2-[5-[(4-chlorophenyl)methylidene]-4-oxo-3-phenacyl-1,3-thiazolidin-2-ylidene]acetate is CCOC(=O)C=c1sc(=Cc2ccc(Cl)cc2)c(=O)n1CC(=O)c1ccccc1.
What is the InChIKey of ethyl 2-[5-[(4-chlorophenyl)methylidene]-4-oxo-3-phenacyl-1,3-thiazolidin-2-ylidene]acetate?
The InChIKey is BRFGZJFIMYJKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClNO4S/c1-2-28-21(26)13-20-24(14-18(25)16-6-4-3-5-7-16)22(27)19(29-20)12-15-8-10-17(23)11-9-15/h3-13H,2,14H2,1H3.
What are the key properties of ethyl 2-[5-[(4-chlorophenyl)methylidene]-4-oxo-3-phenacyl-1,3-thiazolidin-2-ylidene]acetate?
ethyl 2-[5-[(4-chlorophenyl)methylidene]-4-oxo-3-phenacyl-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 427.91 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[(4-chlorophenyl)methylidene]-4-oxo-3-phenacyl-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 4876273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).