2-[2-(1,3-benzothiazol-2-ylimino)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(3-chloro-4-fluorophenyl)acetamide

C21H16ClFN4O2S2 — CID 3478098

About 2-[2-(1,3-benzothiazol-2-ylimino)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(3-chloro-4-fluorophenyl)acetamide

2-[2-(1,3-benzothiazol-2-ylimino)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(3-chloro-4-fluorophenyl)acetamide (PubChem CID 3478098) has the molecular formula C21H16ClFN4O2S2 and a molecular weight of 474.97 g/mol. Its IUPAC name is 2-[2-(1,3-benzothiazol-2-ylimino)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(3-chloro-4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-(1,3-benzothiazol-2-ylimino)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(3-chloro-4-fluorophenyl)acetamide
• PubChem CID: 3478098
• Molecular Formula: C21H16ClFN4O2S2
• Molecular Weight: 474.97 g/mol
• Exact Mass: 474.04
• IUPAC Name: 2-[2-(1,3-benzothiazol-2-ylimino)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(3-chloro-4-fluorophenyl)acetamide
• SMILES: C=CCN1C(=O)C(CC(=O)Nc2ccc(F)c(Cl)c2)SC1=Nc1nc2ccccc2s1
• InChI: InChI=1S/C21H16ClFN4O2S2/c1-2-9-27-19(29)17(11-18(28)24-12-7-8-14(23)13(22)10-12)31-21(27)26-20-25-15-5-3-4-6-16(15)30-20/h2-8,10,17H,1,9,11H2,(H,24,28)
• InChIKey: OCMQRSUPXWCEDA-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 74.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.97
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzothiazol-2-ylimino)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(3-chloro-4-fluorophenyl)acetamide?

The IUPAC name of 2-[2-(1,3-benzothiazol-2-ylimino)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(3-chloro-4-fluorophenyl)acetamide (CID 3478098) is 2-[2-(1,3-benzothiazol-2-ylimino)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(3-chloro-4-fluorophenyl)acetamide.

What is the SMILES notation for 2-[2-(1,3-benzothiazol-2-ylimino)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(3-chloro-4-fluorophenyl)acetamide?

The canonical SMILES for 2-[2-(1,3-benzothiazol-2-ylimino)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(3-chloro-4-fluorophenyl)acetamide is C=CCN1C(=O)C(CC(=O)Nc2ccc(F)c(Cl)c2)SC1=Nc1nc2ccccc2s1.

What is the InChIKey of 2-[2-(1,3-benzothiazol-2-ylimino)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(3-chloro-4-fluorophenyl)acetamide?

The InChIKey is OCMQRSUPXWCEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN4O2S2/c1-2-9-27-19(29)17(11-18(28)24-12-7-8-14(23)13(22)10-12)31-21(27)26-20-25-15-5-3-4-6-16(15)30-20/h2-8,10,17H,1,9,11H2,(H,24,28).

What are the key properties of 2-[2-(1,3-benzothiazol-2-ylimino)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(3-chloro-4-fluorophenyl)acetamide?

2-[2-(1,3-benzothiazol-2-ylimino)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(3-chloro-4-fluorophenyl)acetamide has a molecular weight of 474.97 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1,3-benzothiazol-2-ylimino)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(3-chloro-4-fluorophenyl)acetamide is sourced from PubChem (CID 3478098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).