(5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one

C19H20BrNO2S2 — CID 126346106

About (5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126346106) has the molecular formula C19H20BrNO2S2 and a molecular weight of 438.41 g/mol. Its IUPAC name is (5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126346106
• Molecular Formula: C19H20BrNO2S2
• Molecular Weight: 438.41 g/mol
• Exact Mass: 437.01
• IUPAC Name: (5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: C=CCOc1ccc(Br)cc1/C=C1\SC(=S)N(C2CCCCC2)C1=O
• InChI: InChI=1S/C19H20BrNO2S2/c1-2-10-23-16-9-8-14(20)11-13(16)12-17-18(22)21(19(24)25-17)15-6-4-3-5-7-15/h2,8-9,11-12,15H,1,3-7,10H2/b17-12-
• InChIKey: NUEGWBHCRQIENG-ATVHPVEESA-N
• XLogP: 5.55
• TPSA: 29.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.41
LogP ≤ 5	5.55
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': 'isolated_alkene', '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)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126346106) is (5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCOc1ccc(Br)cc1/C=C1\SC(=S)N(C2CCCCC2)C1=O.

What is the InChIKey of (5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is NUEGWBHCRQIENG-ATVHPVEESA-N. The full InChI is InChI=1S/C19H20BrNO2S2/c1-2-10-23-16-9-8-14(20)11-13(16)12-17-18(22)21(19(24)25-17)15-6-4-3-5-7-15/h2,8-9,11-12,15H,1,3-7,10H2/b17-12-.

What are the key properties of (5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 438.41 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126346106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).