(5E)-3-(2-methoxyphenyl)-1,1-dioxo-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one

C29H23NO5S — CID 5470277

IUPAC(5E)-3-(2-methoxyphenyl)-1,1-dioxo-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one
SMILESCOc1ccccc1N1C(=O)/C(=C\c2cccc(Oc3ccccc3)c2)S(=O)(=O)C1c1ccccc1
InChIInChI=1S/C29H23NO5S/c1-34-26-18-9-8-17-25(26)30-28(31)27(36(32,33)29(30)22-12-4-2-5-13-22)20-21-11-10-16-24(19-21)35-23-14-6-3-7-15-23/h2-20,29H,1H3/b27-20+
InChIKeyILHVWGGZRITUMF-NHFJDJAPSA-N
MW497.57 g/mol
LogP5.99
Rot. Bonds6

About (5E)-3-(2-methoxyphenyl)-1,1-dioxo-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one

(5E)-3-(2-methoxyphenyl)-1,1-dioxo-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one (PubChem CID 5470277) has the molecular formula C29H23NO5S and a molecular weight of 497.57 g/mol. Its IUPAC name is (5E)-3-(2-methoxyphenyl)-1,1-dioxo-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(2-methoxyphenyl)-1,1-dioxo-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one
PubChem CID5470277
Molecular FormulaC29H23NO5S
Molecular Weight497.57 g/mol
Exact Mass497.13
IUPAC Name(5E)-3-(2-methoxyphenyl)-1,1-dioxo-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one
SMILESCOc1ccccc1N1C(=O)/C(=C\c2cccc(Oc3ccccc3)c2)S(=O)(=O)C1c1ccccc1
InChIInChI=1S/C29H23NO5S/c1-34-26-18-9-8-17-25(26)30-28(31)27(36(32,33)29(30)22-12-4-2-5-13-22)20-21-11-10-16-24(19-21)35-23-14-6-3-7-15-23/h2-20,29H,1H3/b27-20+
InChIKeyILHVWGGZRITUMF-NHFJDJAPSA-N
XLogP5.99
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.57
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E)-3-(2-methoxyphenyl)-1,1-dioxo-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-(2-methoxyphenyl)-1,1-dioxo-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one (CID 5470277) is (5E)-3-(2-methoxyphenyl)-1,1-dioxo-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-(2-methoxyphenyl)-1,1-dioxo-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-(2-methoxyphenyl)-1,1-dioxo-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one is COc1ccccc1N1C(=O)/C(=C\c2cccc(Oc3ccccc3)c2)S(=O)(=O)C1c1ccccc1.
What is the InChIKey of (5E)-3-(2-methoxyphenyl)-1,1-dioxo-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one?
The InChIKey is ILHVWGGZRITUMF-NHFJDJAPSA-N. The full InChI is InChI=1S/C29H23NO5S/c1-34-26-18-9-8-17-25(26)30-28(31)27(36(32,33)29(30)22-12-4-2-5-13-22)20-21-11-10-16-24(19-21)35-23-14-6-3-7-15-23/h2-20,29H,1H3/b27-20+.
What are the key properties of (5E)-3-(2-methoxyphenyl)-1,1-dioxo-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one?
(5E)-3-(2-methoxyphenyl)-1,1-dioxo-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one has a molecular weight of 497.57 g/mol, XLogP of 5.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(2-methoxyphenyl)-1,1-dioxo-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 5470277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).