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

C23H19FN4O3S2 — CID 26251705

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

(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)prop-2-enamide (PubChem CID 26251705) has the molecular formula C23H19FN4O3S2 and a molecular weight of 482.56 g/mol. Its IUPAC name is (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)prop-2-enamide
• PubChem CID: 26251705
• Molecular Formula: C23H19FN4O3S2
• Molecular Weight: 482.56 g/mol
• Exact Mass: 482.09
• IUPAC Name: (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)prop-2-enamide
• SMILES: CCOc1ccc2nc(NC(=O)/C=C/c3csc(N(C(C)=O)c4ccccc4F)n3)sc2c1
• InChI: InChI=1S/C23H19FN4O3S2/c1-3-31-16-9-10-18-20(12-16)33-22(26-18)27-21(30)11-8-15-13-32-23(25-15)28(14(2)29)19-7-5-4-6-17(19)24/h4-13H,3H2,1-2H3,(H,26,27,30)/b11-8+
• InChIKey: YPXMJRXQKMUBTI-DHZHZOJOSA-N
• XLogP: 5.63
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.56
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)prop-2-enamide (CID 26251705) is (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)prop-2-enamide.

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

The canonical SMILES for (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)prop-2-enamide is CCOc1ccc2nc(NC(=O)/C=C/c3csc(N(C(C)=O)c4ccccc4F)n3)sc2c1.

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

The InChIKey is YPXMJRXQKMUBTI-DHZHZOJOSA-N. The full InChI is InChI=1S/C23H19FN4O3S2/c1-3-31-16-9-10-18-20(12-16)33-22(26-18)27-21(30)11-8-15-13-32-23(25-15)28(14(2)29)19-7-5-4-6-17(19)24/h4-13H,3H2,1-2H3,(H,26,27,30)/b11-8+.

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

(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)prop-2-enamide has a molecular weight of 482.56 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 26251705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).