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

C24H23ClN2O4S — CID 4282537

IUPACethyl 2-[3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)C=c1sc(=Cc2ccc(N(C)C)cc2)c(=O)n1CC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H23ClN2O4S/c1-4-31-23(29)14-22-27(15-20(28)17-7-9-18(25)10-8-17)24(30)21(32-22)13-16-5-11-19(12-6-16)26(2)3/h5-14H,4,15H2,1-3H3
InChIKeyZECUAWOGBFIEGX-UHFFFAOYSA-N
MW470.98 g/mol
LogP2.68
Rot. Bonds7

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

ethyl 2-[3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 4282537) has the molecular formula C24H23ClN2O4S and a molecular weight of 470.98 g/mol. Its IUPAC name is ethyl 2-[3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
PubChem CID4282537
Molecular FormulaC24H23ClN2O4S
Molecular Weight470.98 g/mol
Exact Mass470.11
IUPAC Nameethyl 2-[3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)C=c1sc(=Cc2ccc(N(C)C)cc2)c(=O)n1CC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H23ClN2O4S/c1-4-31-23(29)14-22-27(15-20(28)17-7-9-18(25)10-8-17)24(30)21(32-22)13-16-5-11-19(12-6-16)26(2)3/h5-14H,4,15H2,1-3H3
InChIKeyZECUAWOGBFIEGX-UHFFFAOYSA-N
XLogP2.68
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.98
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The IUPAC name of ethyl 2-[3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (CID 4282537) is ethyl 2-[3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[4-(dimethylamino)phenyl]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-(dimethylamino)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The canonical SMILES for ethyl 2-[3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is CCOC(=O)C=c1sc(=Cc2ccc(N(C)C)cc2)c(=O)n1CC(=O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-[3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The InChIKey is ZECUAWOGBFIEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O4S/c1-4-31-23(29)14-22-27(15-20(28)17-7-9-18(25)10-8-17)24(30)21(32-22)13-16-5-11-19(12-6-16)26(2)3/h5-14H,4,15H2,1-3H3.
What are the key properties of ethyl 2-[3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
ethyl 2-[3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 470.98 g/mol, XLogP of 2.68, 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-(dimethylamino)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 4282537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).