2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide

C25H23N3O3S3 — CID 6201751

About 2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide

2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 6201751) has the molecular formula C25H23N3O3S3 and a molecular weight of 509.68 g/mol. Its IUPAC name is 2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide
• PubChem CID: 6201751
• Molecular Formula: C25H23N3O3S3
• Molecular Weight: 509.68 g/mol
• Exact Mass: 509.09
• IUPAC Name: 2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide
• SMILES: CCOc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3ncc(Cc4cccc(C)c4)s3)C2=O)cc1
• InChI: InChI=1S/C25H23N3O3S3/c1-3-31-19-9-7-17(8-10-19)13-21-23(30)28(25(32)34-21)15-22(29)27-24-26-14-20(33-24)12-18-6-4-5-16(2)11-18/h4-11,13-14H,3,12,15H2,1-2H3,(H,26,27,29)/b21-13-
• InChIKey: OTXIMPLUKDHBID-BKUYFWCQSA-N
• XLogP: 5.28
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.68
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide?

The IUPAC name of 2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide (CID 6201751) is 2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide.

What is the SMILES notation for 2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide?

The canonical SMILES for 2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide is CCOc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3ncc(Cc4cccc(C)c4)s3)C2=O)cc1.

What is the InChIKey of 2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide?

The InChIKey is OTXIMPLUKDHBID-BKUYFWCQSA-N. The full InChI is InChI=1S/C25H23N3O3S3/c1-3-31-19-9-7-17(8-10-19)13-21-23(30)28(25(32)34-21)15-22(29)27-24-26-14-20(33-24)12-18-6-4-5-16(2)11-18/h4-11,13-14H,3,12,15H2,1-2H3,(H,26,27,29)/b21-13-.

What are the key properties of 2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide?

2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 509.68 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 6201751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).