N-(1,3-benzothiazol-2-yl)-2-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide

C21H17N3O2S3 — CID 2893837

About N-(1,3-benzothiazol-2-yl)-2-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide

N-(1,3-benzothiazol-2-yl)-2-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide (PubChem CID 2893837) has the molecular formula C21H17N3O2S3 and a molecular weight of 439.59 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-2-yl)-2-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 2893837
• Molecular Formula: C21H17N3O2S3
• Molecular Weight: 439.59 g/mol
• Exact Mass: 439.05
• IUPAC Name: N-(1,3-benzothiazol-2-yl)-2-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
• SMILES: CCc1ccc(C=C2SC(=S)N(CC(=O)Nc3nc4ccccc4s3)C2=O)cc1
• InChI: InChI=1S/C21H17N3O2S3/c1-2-13-7-9-14(10-8-13)11-17-19(26)24(21(27)29-17)12-18(25)23-20-22-15-5-3-4-6-16(15)28-20/h3-11H,2,12H2,1H3,(H,22,23,25)
• InChIKey: SGTCGIPUSZNWRO-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.59
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
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 N-(1,3-benzothiazol-2-yl)-2-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide (CID 2893837) is N-(1,3-benzothiazol-2-yl)-2-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide.

What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?

The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide is CCc1ccc(C=C2SC(=S)N(CC(=O)Nc3nc4ccccc4s3)C2=O)cc1.

What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?

The InChIKey is SGTCGIPUSZNWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2S3/c1-2-13-7-9-14(10-8-13)11-17-19(26)24(21(27)29-17)12-18(25)23-20-22-15-5-3-4-6-16(15)28-20/h3-11H,2,12H2,1H3,(H,22,23,25).

What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?

N-(1,3-benzothiazol-2-yl)-2-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 439.59 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-2-yl)-2-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 2893837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).