3-cyclohexyl-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C27H29NO3S2 — CID 3511887

About 3-cyclohexyl-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-cyclohexyl-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3511887) has the molecular formula C27H29NO3S2 and a molecular weight of 479.67 g/mol. Its IUPAC name is 3-cyclohexyl-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-cyclohexyl-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3511887
• Molecular Formula: C27H29NO3S2
• Molecular Weight: 479.67 g/mol
• Exact Mass: 479.16
• IUPAC Name: 3-cyclohexyl-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: C=CCc1cc(C=C2SC(=S)N(C3CCCCC3)C2=O)cc(OC)c1OCc1ccccc1
• InChI: InChI=1S/C27H29NO3S2/c1-3-10-21-15-20(16-23(30-2)25(21)31-18-19-11-6-4-7-12-19)17-24-26(29)28(27(32)33-24)22-13-8-5-9-14-22/h3-4,6-7,11-12,15-17,22H,1,5,8-10,13-14,18H2,2H3
• InChIKey: BXCOTABYNOIFES-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.67
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 3-cyclohexyl-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-cyclohexyl-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3511887) is 3-cyclohexyl-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-cyclohexyl-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCc1cc(C=C2SC(=S)N(C3CCCCC3)C2=O)cc(OC)c1OCc1ccccc1.

What is the InChIKey of 3-cyclohexyl-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is BXCOTABYNOIFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO3S2/c1-3-10-21-15-20(16-23(30-2)25(21)31-18-19-11-6-4-7-12-19)17-24-26(29)28(27(32)33-24)22-13-8-5-9-14-22/h3-4,6-7,11-12,15-17,22H,1,5,8-10,13-14,18H2,2H3.

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

3-cyclohexyl-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 479.67 g/mol, XLogP of 6.54, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexyl-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3511887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).