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

C25H18ClNO4S — CID 2911368

IUPAC3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)SC(=Cc2ccccc2OCc2ccccc2)C1=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H18ClNO4S/c26-20-12-10-18(11-13-20)21(28)15-27-24(29)23(32-25(27)30)14-19-8-4-5-9-22(19)31-16-17-6-2-1-3-7-17/h1-14H,15-16H2
InChIKeyLYVYYWBQSXBARI-UHFFFAOYSA-N
MW463.94 g/mol
LogP5.84
Rot. Bonds7

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

3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 2911368) has the molecular formula C25H18ClNO4S and a molecular weight of 463.94 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID2911368
Molecular FormulaC25H18ClNO4S
Molecular Weight463.94 g/mol
Exact Mass463.06
IUPAC Name3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)SC(=Cc2ccccc2OCc2ccccc2)C1=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H18ClNO4S/c26-20-12-10-18(11-13-20)21(28)15-27-24(29)23(32-25(27)30)14-19-8-4-5-9-22(19)31-16-17-6-2-1-3-7-17/h1-14H,15-16H2
InChIKeyLYVYYWBQSXBARI-UHFFFAOYSA-N
XLogP5.84
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.94
LogP ≤ 55.84
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 3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 2911368) is 3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)SC(=Cc2ccccc2OCc2ccccc2)C1=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is LYVYYWBQSXBARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClNO4S/c26-20-12-10-18(11-13-20)21(28)15-27-24(29)23(32-25(27)30)14-19-8-4-5-9-22(19)31-16-17-6-2-1-3-7-17/h1-14H,15-16H2.
What are the key properties of 3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 463.94 g/mol, XLogP of 5.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 2911368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).