2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2,5-oxadiazol-3-yl]acetamide

C25H22N4O4S2 — CID 19244865

About 2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2,5-oxadiazol-3-yl]acetamide

2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2,5-oxadiazol-3-yl]acetamide (PubChem CID 19244865) has the molecular formula C25H22N4O4S2 and a molecular weight of 506.61 g/mol. Its IUPAC name is 2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2,5-oxadiazol-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2,5-oxadiazol-3-yl]acetamide
• PubChem CID: 19244865
• Molecular Formula: C25H22N4O4S2
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.11
• IUPAC Name: 2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2,5-oxadiazol-3-yl]acetamide
• SMILES: COc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3nonc3-c3ccc4c(c3)CCCC4)C2=O)cc1
• InChI: InChI=1S/C25H22N4O4S2/c1-32-19-10-6-15(7-11-19)12-20-24(31)29(25(34)35-20)14-21(30)26-23-22(27-33-28-23)18-9-8-16-4-2-3-5-17(16)13-18/h6-13H,2-5,14H2,1H3,(H,26,28,30)/b20-12-
• InChIKey: ZLWPBFPSCMDOGQ-NDENLUEZSA-N
• XLogP: 4.46
• TPSA: 97.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2,5-oxadiazol-3-yl]acetamide?

The IUPAC name of 2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2,5-oxadiazol-3-yl]acetamide (CID 19244865) is 2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2,5-oxadiazol-3-yl]acetamide.

What is the SMILES notation for 2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2,5-oxadiazol-3-yl]acetamide?

The canonical SMILES for 2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2,5-oxadiazol-3-yl]acetamide is COc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3nonc3-c3ccc4c(c3)CCCC4)C2=O)cc1.

What is the InChIKey of 2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2,5-oxadiazol-3-yl]acetamide?

The InChIKey is ZLWPBFPSCMDOGQ-NDENLUEZSA-N. The full InChI is InChI=1S/C25H22N4O4S2/c1-32-19-10-6-15(7-11-19)12-20-24(31)29(25(34)35-20)14-21(30)26-23-22(27-33-28-23)18-9-8-16-4-2-3-5-17(16)13-18/h6-13H,2-5,14H2,1H3,(H,26,28,30)/b20-12-.

What are the key properties of 2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2,5-oxadiazol-3-yl]acetamide?

2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2,5-oxadiazol-3-yl]acetamide has a molecular weight of 506.61 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2,5-oxadiazol-3-yl]acetamide is sourced from PubChem (CID 19244865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).