(5Z)-3-(3-chloro-4-fluorophenyl)-5-[(2-propoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C23H17ClFNO2S2 — CID 126188339

About (5Z)-3-(3-chloro-4-fluorophenyl)-5-[(2-propoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(3-chloro-4-fluorophenyl)-5-[(2-propoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126188339) has the molecular formula C23H17ClFNO2S2 and a molecular weight of 457.98 g/mol. Its IUPAC name is (5Z)-3-(3-chloro-4-fluorophenyl)-5-[(2-propoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(3-chloro-4-fluorophenyl)-5-[(2-propoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126188339
• Molecular Formula: C23H17ClFNO2S2
• Molecular Weight: 457.98 g/mol
• Exact Mass: 457.04
• IUPAC Name: (5Z)-3-(3-chloro-4-fluorophenyl)-5-[(2-propoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCOc1ccc2ccccc2c1/C=C1\SC(=S)N(c2ccc(F)c(Cl)c2)C1=O
• InChI: InChI=1S/C23H17ClFNO2S2/c1-2-11-28-20-10-7-14-5-3-4-6-16(14)17(20)13-21-22(27)26(23(29)30-21)15-8-9-19(25)18(24)12-15/h3-10,12-13H,2,11H2,1H3/b21-13-
• InChIKey: IFLLYVKTVLJHKH-BKUYFWCQSA-N
• XLogP: 6.83
• TPSA: 29.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.98
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(3-chloro-4-fluorophenyl)-5-[(2-propoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-(3-chloro-4-fluorophenyl)-5-[(2-propoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126188339) is (5Z)-3-(3-chloro-4-fluorophenyl)-5-[(2-propoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-3-(3-chloro-4-fluorophenyl)-5-[(2-propoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCOc1ccc2ccccc2c1/C=C1\SC(=S)N(c2ccc(F)c(Cl)c2)C1=O.

What is the InChIKey of (5Z)-3-(3-chloro-4-fluorophenyl)-5-[(2-propoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is IFLLYVKTVLJHKH-BKUYFWCQSA-N. The full InChI is InChI=1S/C23H17ClFNO2S2/c1-2-11-28-20-10-7-14-5-3-4-6-16(14)17(20)13-21-22(27)26(23(29)30-21)15-8-9-19(25)18(24)12-15/h3-10,12-13H,2,11H2,1H3/b21-13-.

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

(5Z)-3-(3-chloro-4-fluorophenyl)-5-[(2-propoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 457.98 g/mol, XLogP of 6.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(3-chloro-4-fluorophenyl)-5-[(2-propoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126188339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).