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

C17H19NO3S3 — CID 19183287

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

cyclohexyl 2-[(5Z)-5-[(3-methylthiophen-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate (PubChem CID 19183287) has the molecular formula C17H19NO3S3 and a molecular weight of 381.54 g/mol. Its IUPAC name is cyclohexyl 2-[(5Z)-5-[(3-methylthiophen-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

• Compound Name: cyclohexyl 2-[(5Z)-5-[(3-methylthiophen-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
• PubChem CID: 19183287
• Molecular Formula: C17H19NO3S3
• Molecular Weight: 381.54 g/mol
• Exact Mass: 381.05
• IUPAC Name: cyclohexyl 2-[(5Z)-5-[(3-methylthiophen-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
• SMILES: Cc1ccsc1/C=C1\SC(=S)N(CC(=O)OC2CCCCC2)C1=O
• InChI: InChI=1S/C17H19NO3S3/c1-11-7-8-23-13(11)9-14-16(20)18(17(22)24-14)10-15(19)21-12-5-3-2-4-6-12/h7-9,12H,2-6,10H2,1H3/b14-9-
• InChIKey: VWONHMBYEQKUHY-ZROIWOOFSA-N
• XLogP: 4.13
• TPSA: 46.61 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.54
LogP ≤ 5	4.13
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)-5-[(3-methylthiophen-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?

The IUPAC name of cyclohexyl 2-[(5Z)-5-[(3-methylthiophen-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate (CID 19183287) is cyclohexyl 2-[(5Z)-5-[(3-methylthiophen-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate.

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

The canonical SMILES for cyclohexyl 2-[(5Z)-5-[(3-methylthiophen-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate is Cc1ccsc1/C=C1\SC(=S)N(CC(=O)OC2CCCCC2)C1=O.

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

The InChIKey is VWONHMBYEQKUHY-ZROIWOOFSA-N. The full InChI is InChI=1S/C17H19NO3S3/c1-11-7-8-23-13(11)9-14-16(20)18(17(22)24-14)10-15(19)21-12-5-3-2-4-6-12/h7-9,12H,2-6,10H2,1H3/b14-9-.

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

cyclohexyl 2-[(5Z)-5-[(3-methylthiophen-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate has a molecular weight of 381.54 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl 2-[(5Z)-5-[(3-methylthiophen-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 19183287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).