(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one

C24H19ClN2O3S — CID 135846642

IUPAC(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2/S/C(=N\c3ccccc3)NC2=O)ccc1OCc1ccccc1Cl
InChIInChI=1S/C24H19ClN2O3S/c1-29-21-13-16(11-12-20(21)30-15-17-7-5-6-10-19(17)25)14-22-23(28)27-24(31-22)26-18-8-3-2-4-9-18/h2-14H,15H2,1H3,(H,26,27,28)/b22-14+
InChIKeyJBXPCSSAGPRDHZ-HYARGMPZSA-N
MW450.95 g/mol
LogP5.82
Rot. Bonds6

About (5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one

(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 135846642) has the molecular formula C24H19ClN2O3S and a molecular weight of 450.95 g/mol. Its IUPAC name is (5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
PubChem CID135846642
Molecular FormulaC24H19ClN2O3S
Molecular Weight450.95 g/mol
Exact Mass450.08
IUPAC Name(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2/S/C(=N\c3ccccc3)NC2=O)ccc1OCc1ccccc1Cl
InChIInChI=1S/C24H19ClN2O3S/c1-29-21-13-16(11-12-20(21)30-15-17-7-5-6-10-19(17)25)14-22-23(28)27-24(31-22)26-18-8-3-2-4-9-18/h2-14H,15H2,1H3,(H,26,27,28)/b22-14+
InChIKeyJBXPCSSAGPRDHZ-HYARGMPZSA-N
XLogP5.82
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.95
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one (CID 135846642) is (5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one is COc1cc(/C=C2/S/C(=N\c3ccccc3)NC2=O)ccc1OCc1ccccc1Cl.
What is the InChIKey of (5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The InChIKey is JBXPCSSAGPRDHZ-HYARGMPZSA-N. The full InChI is InChI=1S/C24H19ClN2O3S/c1-29-21-13-16(11-12-20(21)30-15-17-7-5-6-10-19(17)25)14-22-23(28)27-24(31-22)26-18-8-3-2-4-9-18/h2-14H,15H2,1H3,(H,26,27,28)/b22-14+.
What are the key properties of (5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 450.95 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135846642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).