N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide

C21H17N3O3S — CID 43945932

About N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide

N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide (PubChem CID 43945932) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide.

Molecular Properties

• Compound Name: N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
• PubChem CID: 43945932
• Molecular Formula: C21H17N3O3S
• Molecular Weight: 391.45 g/mol
• Exact Mass: 391.10
• IUPAC Name: N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
• SMILES: C#CCn1/c(=N/C(=O)Cn2c(=O)oc3ccccc32)sc2cc(CC)ccc21
• InChI: InChI=1S/C21H17N3O3S/c1-3-11-23-16-10-9-14(4-2)12-18(16)28-20(23)22-19(25)13-24-15-7-5-6-8-17(15)27-21(24)26/h1,5-10,12H,4,11,13H2,2H3/b22-20-
• InChIKey: BBKIFCZGALMTAA-XDOYNYLZSA-N
• XLogP: 2.93
• TPSA: 69.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.45
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide?

The IUPAC name of N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide (CID 43945932) is N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide.

What is the SMILES notation for N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide?

The canonical SMILES for N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide is C#CCn1/c(=N/C(=O)Cn2c(=O)oc3ccccc32)sc2cc(CC)ccc21.

What is the InChIKey of N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide?

The InChIKey is BBKIFCZGALMTAA-XDOYNYLZSA-N. The full InChI is InChI=1S/C21H17N3O3S/c1-3-11-23-16-10-9-14(4-2)12-18(16)28-20(23)22-19(25)13-24-15-7-5-6-8-17(15)27-21(24)26/h1,5-10,12H,4,11,13H2,2H3/b22-20-.

What are the key properties of N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide?

N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide has a molecular weight of 391.45 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide is sourced from PubChem (CID 43945932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).