3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide

C22H17FN4O2S2 — CID 74595339

About 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide

3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide (PubChem CID 74595339) has the molecular formula C22H17FN4O2S2 and a molecular weight of 452.54 g/mol. Its IUPAC name is 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
• PubChem CID: 74595339
• Molecular Formula: C22H17FN4O2S2
• Molecular Weight: 452.54 g/mol
• Exact Mass: 452.08
• IUPAC Name: 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
• SMILES: CC(=O)N(c1nc(C=CC(=O)Nc2nc3ccc(C)cc3s2)cs1)c1ccccc1F
• InChI: InChI=1S/C22H17FN4O2S2/c1-13-7-9-17-19(11-13)31-21(25-17)26-20(29)10-8-15-12-30-22(24-15)27(14(2)28)18-6-4-3-5-16(18)23/h3-12H,1-2H3,(H,25,26,29)
• InChIKey: PQFJPNMNPYSHAT-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.54
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide?

The IUPAC name of 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide (CID 74595339) is 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide.

What is the SMILES notation for 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide?

The canonical SMILES for 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide is CC(=O)N(c1nc(C=CC(=O)Nc2nc3ccc(C)cc3s2)cs1)c1ccccc1F.

What is the InChIKey of 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide?

The InChIKey is PQFJPNMNPYSHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O2S2/c1-13-7-9-17-19(11-13)31-21(25-17)26-20(29)10-8-15-12-30-22(24-15)27(14(2)28)18-6-4-3-5-16(18)23/h3-12H,1-2H3,(H,25,26,29).

What are the key properties of 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide?

3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide has a molecular weight of 452.54 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 74595339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).