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

C22H17Cl2NO4S — CID 4869826

IUPACethyl 2-[5-[(4-chlorophenyl)methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)C=c1sc(=Cc2ccc(Cl)cc2)c(=O)n1CC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H17Cl2NO4S/c1-2-29-21(27)12-20-25(13-18(26)15-5-9-17(24)10-6-15)22(28)19(30-20)11-14-3-7-16(23)8-4-14/h3-12H,2,13H2,1H3
InChIKeyDTTVVZOQEDETAS-UHFFFAOYSA-N
MW462.35 g/mol
LogP3.27
Rot. Bonds6

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

ethyl 2-[5-[(4-chlorophenyl)methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 4869826) has the molecular formula C22H17Cl2NO4S and a molecular weight of 462.35 g/mol. Its IUPAC name is ethyl 2-[5-[(4-chlorophenyl)methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[(4-chlorophenyl)methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
PubChem CID4869826
Molecular FormulaC22H17Cl2NO4S
Molecular Weight462.35 g/mol
Exact Mass461.03
IUPAC Nameethyl 2-[5-[(4-chlorophenyl)methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)C=c1sc(=Cc2ccc(Cl)cc2)c(=O)n1CC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H17Cl2NO4S/c1-2-29-21(27)12-20-25(13-18(26)15-5-9-17(24)10-6-15)22(28)19(30-20)11-14-3-7-16(23)8-4-14/h3-12H,2,13H2,1H3
InChIKeyDTTVVZOQEDETAS-UHFFFAOYSA-N
XLogP3.27
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.35
LogP ≤ 53.27
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]-3-[2-(4-chlorophenyl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The IUPAC name of ethyl 2-[5-[(4-chlorophenyl)methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (CID 4869826) is ethyl 2-[5-[(4-chlorophenyl)methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.
What is the SMILES notation for ethyl 2-[5-[(4-chlorophenyl)methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The canonical SMILES for ethyl 2-[5-[(4-chlorophenyl)methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is CCOC(=O)C=c1sc(=Cc2ccc(Cl)cc2)c(=O)n1CC(=O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-[5-[(4-chlorophenyl)methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The InChIKey is DTTVVZOQEDETAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2NO4S/c1-2-29-21(27)12-20-25(13-18(26)15-5-9-17(24)10-6-15)22(28)19(30-20)11-14-3-7-16(23)8-4-14/h3-12H,2,13H2,1H3.
What are the key properties of ethyl 2-[5-[(4-chlorophenyl)methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
ethyl 2-[5-[(4-chlorophenyl)methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 462.35 g/mol, XLogP of 3.27, 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]-3-[2-(4-chlorophenyl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 4869826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).