N-(1,3-benzothiazol-2-yl)-N-(3,5-dimethylphenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide

C21H21N3O2S2 — CID 24505875

About N-(1,3-benzothiazol-2-yl)-N-(3,5-dimethylphenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide

N-(1,3-benzothiazol-2-yl)-N-(3,5-dimethylphenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide (PubChem CID 24505875) has the molecular formula C21H21N3O2S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-N-(3,5-dimethylphenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-2-yl)-N-(3,5-dimethylphenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
• PubChem CID: 24505875
• Molecular Formula: C21H21N3O2S2
• Molecular Weight: 411.55 g/mol
• Exact Mass: 411.11
• IUPAC Name: N-(1,3-benzothiazol-2-yl)-N-(3,5-dimethylphenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
• SMILES: Cc1cc(C)cc(N(C(=O)CCN2CCSC2=O)c2nc3ccccc3s2)c1
• InChI: InChI=1S/C21H21N3O2S2/c1-14-11-15(2)13-16(12-14)24(19(25)7-8-23-9-10-27-21(23)26)20-22-17-5-3-4-6-18(17)28-20/h3-6,11-13H,7-10H2,1-2H3
• InChIKey: GPDIBWJAIPCOQM-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 53.51 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.55
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-N-(3,5-dimethylphenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide?

The IUPAC name of N-(1,3-benzothiazol-2-yl)-N-(3,5-dimethylphenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide (CID 24505875) is N-(1,3-benzothiazol-2-yl)-N-(3,5-dimethylphenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide.

What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-N-(3,5-dimethylphenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide?

The canonical SMILES for N-(1,3-benzothiazol-2-yl)-N-(3,5-dimethylphenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide is Cc1cc(C)cc(N(C(=O)CCN2CCSC2=O)c2nc3ccccc3s2)c1.

What is the InChIKey of N-(1,3-benzothiazol-2-yl)-N-(3,5-dimethylphenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide?

The InChIKey is GPDIBWJAIPCOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S2/c1-14-11-15(2)13-16(12-14)24(19(25)7-8-23-9-10-27-21(23)26)20-22-17-5-3-4-6-18(17)28-20/h3-6,11-13H,7-10H2,1-2H3.

What are the key properties of N-(1,3-benzothiazol-2-yl)-N-(3,5-dimethylphenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide?

N-(1,3-benzothiazol-2-yl)-N-(3,5-dimethylphenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide has a molecular weight of 411.55 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-2-yl)-N-(3,5-dimethylphenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide is sourced from PubChem (CID 24505875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).