cyclohexyl 2-[(5Z)-4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate

C25H25NO4S2 — CID 19183088

About cyclohexyl 2-[(5Z)-4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate

cyclohexyl 2-[(5Z)-4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate (PubChem CID 19183088) has the molecular formula C25H25NO4S2 and a molecular weight of 467.61 g/mol. Its IUPAC name is cyclohexyl 2-[(5Z)-4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

• Compound Name: cyclohexyl 2-[(5Z)-4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
• PubChem CID: 19183088
• Molecular Formula: C25H25NO4S2
• Molecular Weight: 467.61 g/mol
• Exact Mass: 467.12
• IUPAC Name: cyclohexyl 2-[(5Z)-4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
• SMILES: O=C(CN1C(=O)/C(=C/c2ccccc2OCc2ccccc2)SC1=S)OC1CCCCC1
• InChI: InChI=1S/C25H25NO4S2/c27-23(30-20-12-5-2-6-13-20)16-26-24(28)22(32-25(26)31)15-19-11-7-8-14-21(19)29-17-18-9-3-1-4-10-18/h1,3-4,7-11,14-15,20H,2,5-6,12-13,16-17H2/b22-15-
• InChIKey: MPRJMAYFMQHJNV-JCMHNJIXSA-N
• XLogP: 5.34
• TPSA: 55.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.61
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 cyclohexyl 2-[(5Z)-4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?

The IUPAC name of cyclohexyl 2-[(5Z)-4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate (CID 19183088) is cyclohexyl 2-[(5Z)-4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate.

What is the SMILES notation for cyclohexyl 2-[(5Z)-4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?

The canonical SMILES for cyclohexyl 2-[(5Z)-4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate is O=C(CN1C(=O)/C(=C/c2ccccc2OCc2ccccc2)SC1=S)OC1CCCCC1.

What is the InChIKey of cyclohexyl 2-[(5Z)-4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?

The InChIKey is MPRJMAYFMQHJNV-JCMHNJIXSA-N. The full InChI is InChI=1S/C25H25NO4S2/c27-23(30-20-12-5-2-6-13-20)16-26-24(28)22(32-25(26)31)15-19-11-7-8-14-21(19)29-17-18-9-3-1-4-10-18/h1,3-4,7-11,14-15,20H,2,5-6,12-13,16-17H2/b22-15-.

What are the key properties of cyclohexyl 2-[(5Z)-4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?

cyclohexyl 2-[(5Z)-4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate has a molecular weight of 467.61 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl 2-[(5Z)-4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 19183088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).