(5Z)-2-(4-chlorophenyl)imino-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidin-4-one

C27H25ClN2O2S — CID 126097636

About (5Z)-2-(4-chlorophenyl)imino-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidin-4-one

(5Z)-2-(4-chlorophenyl)imino-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidin-4-one (PubChem CID 126097636) has the molecular formula C27H25ClN2O2S and a molecular weight of 477.03 g/mol. Its IUPAC name is (5Z)-2-(4-chlorophenyl)imino-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(4-chlorophenyl)imino-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidin-4-one
• PubChem CID: 126097636
• Molecular Formula: C27H25ClN2O2S
• Molecular Weight: 477.03 g/mol
• Exact Mass: 476.13
• IUPAC Name: (5Z)-2-(4-chlorophenyl)imino-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidin-4-one
• SMILES: CCCN1C(=O)/C(=C/c2ccc(OCc3cccc(C)c3)cc2)S/C1=N/c1ccc(Cl)cc1
• InChI: InChI=1S/C27H25ClN2O2S/c1-3-15-30-26(31)25(33-27(30)29-23-11-9-22(28)10-12-23)17-20-7-13-24(14-8-20)32-18-21-6-4-5-19(2)16-21/h4-14,16-17H,3,15,18H2,1-2H3/b25-17-,29-27+
• InChIKey: PDTVHIOAUIUKKU-HQKGYENSSA-N
• XLogP: 7.24
• TPSA: 41.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.03
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(4-chlorophenyl)imino-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(4-chlorophenyl)imino-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidin-4-one (CID 126097636) is (5Z)-2-(4-chlorophenyl)imino-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-2-(4-chlorophenyl)imino-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-2-(4-chlorophenyl)imino-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidin-4-one is CCCN1C(=O)/C(=C/c2ccc(OCc3cccc(C)c3)cc2)S/C1=N/c1ccc(Cl)cc1.

What is the InChIKey of (5Z)-2-(4-chlorophenyl)imino-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidin-4-one?

The InChIKey is PDTVHIOAUIUKKU-HQKGYENSSA-N. The full InChI is InChI=1S/C27H25ClN2O2S/c1-3-15-30-26(31)25(33-27(30)29-23-11-9-22(28)10-12-23)17-20-7-13-24(14-8-20)32-18-21-6-4-5-19(2)16-21/h4-14,16-17H,3,15,18H2,1-2H3/b25-17-,29-27+.

What are the key properties of (5Z)-2-(4-chlorophenyl)imino-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidin-4-one?

(5Z)-2-(4-chlorophenyl)imino-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidin-4-one has a molecular weight of 477.03 g/mol, XLogP of 7.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(4-chlorophenyl)imino-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 126097636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).