(5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(2-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C20H16ClNO4S — CID 1333534

IUPAC(5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(2-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCOc1ccccc1/C=C1/SC(=O)N(CC(=O)c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C20H16ClNO4S/c1-2-26-17-6-4-3-5-14(17)11-18-19(24)22(20(25)27-18)12-16(23)13-7-9-15(21)10-8-13/h3-11H,2,12H2,1H3/b18-11+
InChIKeyJHXDGLDSHZVWMD-WOJGMQOQSA-N
MW401.87 g/mol
LogP4.66
Rot. Bonds6

About (5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(2-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(2-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 1333534) has the molecular formula C20H16ClNO4S and a molecular weight of 401.87 g/mol. Its IUPAC name is (5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(2-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(2-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID1333534
Molecular FormulaC20H16ClNO4S
Molecular Weight401.87 g/mol
Exact Mass401.05
IUPAC Name(5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(2-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCOc1ccccc1/C=C1/SC(=O)N(CC(=O)c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C20H16ClNO4S/c1-2-26-17-6-4-3-5-14(17)11-18-19(24)22(20(25)27-18)12-16(23)13-7-9-15(21)10-8-13/h3-11H,2,12H2,1H3/b18-11+
InChIKeyJHXDGLDSHZVWMD-WOJGMQOQSA-N
XLogP4.66
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.87
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(2-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(2-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 1333534) is (5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(2-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(2-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(2-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is CCOc1ccccc1/C=C1/SC(=O)N(CC(=O)c2ccc(Cl)cc2)C1=O.
What is the InChIKey of (5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(2-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is JHXDGLDSHZVWMD-WOJGMQOQSA-N. The full InChI is InChI=1S/C20H16ClNO4S/c1-2-26-17-6-4-3-5-14(17)11-18-19(24)22(20(25)27-18)12-16(23)13-7-9-15(21)10-8-13/h3-11H,2,12H2,1H3/b18-11+.
What are the key properties of (5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(2-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(2-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 401.87 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(2-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1333534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).