(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-prop-2-enyl-2-pyridin-3-ylimino-1,3-thiazolidin-4-one

C27H24ClN3O3S — CID 18842362

About (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-prop-2-enyl-2-pyridin-3-ylimino-1,3-thiazolidin-4-one

(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-prop-2-enyl-2-pyridin-3-ylimino-1,3-thiazolidin-4-one (PubChem CID 18842362) has the molecular formula C27H24ClN3O3S and a molecular weight of 506.03 g/mol. Its IUPAC name is (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-prop-2-enyl-2-pyridin-3-ylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-prop-2-enyl-2-pyridin-3-ylimino-1,3-thiazolidin-4-one
• PubChem CID: 18842362
• Molecular Formula: C27H24ClN3O3S
• Molecular Weight: 506.03 g/mol
• Exact Mass: 505.12
• IUPAC Name: (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-prop-2-enyl-2-pyridin-3-ylimino-1,3-thiazolidin-4-one
• SMILES: C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(OCC)c2)S/C1=N/c1cccnc1
• InChI: InChI=1S/C27H24ClN3O3S/c1-3-14-31-26(32)25(35-27(31)30-22-6-5-13-29-17-22)16-20-9-12-23(24(15-20)33-4-2)34-18-19-7-10-21(28)11-8-19/h3,5-13,15-17H,1,4,14,18H2,2H3/b25-16-,30-27+
• InChIKey: PQXIXBHGJAGRKN-DAAUYMFZSA-N
• XLogP: 6.50
• TPSA: 64.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.03
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-prop-2-enyl-2-pyridin-3-ylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-prop-2-enyl-2-pyridin-3-ylimino-1,3-thiazolidin-4-one (CID 18842362) is (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-prop-2-enyl-2-pyridin-3-ylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-prop-2-enyl-2-pyridin-3-ylimino-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-prop-2-enyl-2-pyridin-3-ylimino-1,3-thiazolidin-4-one is C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(OCC)c2)S/C1=N/c1cccnc1.

What is the InChIKey of (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-prop-2-enyl-2-pyridin-3-ylimino-1,3-thiazolidin-4-one?

The InChIKey is PQXIXBHGJAGRKN-DAAUYMFZSA-N. The full InChI is InChI=1S/C27H24ClN3O3S/c1-3-14-31-26(32)25(35-27(31)30-22-6-5-13-29-17-22)16-20-9-12-23(24(15-20)33-4-2)34-18-19-7-10-21(28)11-8-19/h3,5-13,15-17H,1,4,14,18H2,2H3/b25-16-,30-27+.

What are the key properties of (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-prop-2-enyl-2-pyridin-3-ylimino-1,3-thiazolidin-4-one?

(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-prop-2-enyl-2-pyridin-3-ylimino-1,3-thiazolidin-4-one has a molecular weight of 506.03 g/mol, XLogP of 6.50, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-prop-2-enyl-2-pyridin-3-ylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 18842362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).