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

C23H20ClNO5S — CID 5070860

IUPACethyl 2-[3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)C=c1sc(=Cc2ccc(OC)cc2)c(=O)n1CC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H20ClNO5S/c1-3-30-22(27)13-21-25(14-19(26)16-6-8-17(24)9-7-16)23(28)20(31-21)12-15-4-10-18(29-2)11-5-15/h4-13H,3,14H2,1-2H3
InChIKeyNEPQFHHZZAKBSE-UHFFFAOYSA-N
MW457.94 g/mol
LogP2.63
Rot. Bonds7

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

ethyl 2-[3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 5070860) has the molecular formula C23H20ClNO5S and a molecular weight of 457.94 g/mol. Its IUPAC name is ethyl 2-[3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
PubChem CID5070860
Molecular FormulaC23H20ClNO5S
Molecular Weight457.94 g/mol
Exact Mass457.08
IUPAC Nameethyl 2-[3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)C=c1sc(=Cc2ccc(OC)cc2)c(=O)n1CC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H20ClNO5S/c1-3-30-22(27)13-21-25(14-19(26)16-6-8-17(24)9-7-16)23(28)20(31-21)12-15-4-10-18(29-2)11-5-15/h4-13H,3,14H2,1-2H3
InChIKeyNEPQFHHZZAKBSE-UHFFFAOYSA-N
XLogP2.63
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.94
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The IUPAC name of ethyl 2-[3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (CID 5070860) is ethyl 2-[3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.
What is the SMILES notation for ethyl 2-[3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The canonical SMILES for ethyl 2-[3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is CCOC(=O)C=c1sc(=Cc2ccc(OC)cc2)c(=O)n1CC(=O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-[3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The InChIKey is NEPQFHHZZAKBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClNO5S/c1-3-30-22(27)13-21-25(14-19(26)16-6-8-17(24)9-7-16)23(28)20(31-21)12-15-4-10-18(29-2)11-5-15/h4-13H,3,14H2,1-2H3.
What are the key properties of ethyl 2-[3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
ethyl 2-[3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 457.94 g/mol, XLogP of 2.63, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 5070860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).