(5Z)-5-[(4-butoxynaphthalen-1-yl)methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one

C25H23ClN2O2S — CID 137064761

About (5Z)-5-[(4-butoxynaphthalen-1-yl)methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one

(5Z)-5-[(4-butoxynaphthalen-1-yl)methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137064761) has the molecular formula C25H23ClN2O2S and a molecular weight of 450.99 g/mol. Its IUPAC name is (5Z)-5-[(4-butoxynaphthalen-1-yl)methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(4-butoxynaphthalen-1-yl)methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 137064761
• Molecular Formula: C25H23ClN2O2S
• Molecular Weight: 450.99 g/mol
• Exact Mass: 450.12
• IUPAC Name: (5Z)-5-[(4-butoxynaphthalen-1-yl)methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCCCOc1ccc(/C=C2\S/C(=N/c3ccc(C)c(Cl)c3)NC2=O)c2ccccc12
• InChI: InChI=1S/C25H23ClN2O2S/c1-3-4-13-30-22-12-10-17(19-7-5-6-8-20(19)22)14-23-24(29)28-25(31-23)27-18-11-9-16(2)21(26)15-18/h5-12,14-15H,3-4,13H2,1-2H3,(H,27,28,29)/b23-14-
• InChIKey: QTGJTCKEXVLZBM-UCQKPKSFSA-N
• XLogP: 6.87
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.99
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-5-[(4-butoxynaphthalen-1-yl)methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(4-butoxynaphthalen-1-yl)methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one (CID 137064761) is (5Z)-5-[(4-butoxynaphthalen-1-yl)methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[(4-butoxynaphthalen-1-yl)methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[(4-butoxynaphthalen-1-yl)methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one is CCCCOc1ccc(/C=C2\S/C(=N/c3ccc(C)c(Cl)c3)NC2=O)c2ccccc12.

What is the InChIKey of (5Z)-5-[(4-butoxynaphthalen-1-yl)methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is QTGJTCKEXVLZBM-UCQKPKSFSA-N. The full InChI is InChI=1S/C25H23ClN2O2S/c1-3-4-13-30-22-12-10-17(19-7-5-6-8-20(19)22)14-23-24(29)28-25(31-23)27-18-11-9-16(2)21(26)15-18/h5-12,14-15H,3-4,13H2,1-2H3,(H,27,28,29)/b23-14-.

What are the key properties of (5Z)-5-[(4-butoxynaphthalen-1-yl)methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one?

(5Z)-5-[(4-butoxynaphthalen-1-yl)methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 450.99 g/mol, XLogP of 6.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(4-butoxynaphthalen-1-yl)methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137064761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).