(E)-3-(1,3-benzothiazol-2-yl)-N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide

C20H14FN3O2S2 — CID 55777240

About (E)-3-(1,3-benzothiazol-2-yl)-N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide

(E)-3-(1,3-benzothiazol-2-yl)-N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 55777240) has the molecular formula C20H14FN3O2S2 and a molecular weight of 411.48 g/mol. Its IUPAC name is (E)-3-(1,3-benzothiazol-2-yl)-N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(1,3-benzothiazol-2-yl)-N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
• PubChem CID: 55777240
• Molecular Formula: C20H14FN3O2S2
• Molecular Weight: 411.48 g/mol
• Exact Mass: 411.05
• IUPAC Name: (E)-3-(1,3-benzothiazol-2-yl)-N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
• SMILES: COc1ccc(F)cc1-c1csc(NC(=O)/C=C/c2nc3ccccc3s2)n1
• InChI: InChI=1S/C20H14FN3O2S2/c1-26-16-7-6-12(21)10-13(16)15-11-27-20(23-15)24-18(25)8-9-19-22-14-4-2-3-5-17(14)28-19/h2-11H,1H3,(H,23,24,25)/b9-8+
• InChIKey: FAKRPQZNJIIDLU-CMDGGOBGSA-N
• XLogP: 5.22
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.48
LogP ≤ 5	5.22
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 (E)-3-(1,3-benzothiazol-2-yl)-N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide?

The IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide (CID 55777240) is (E)-3-(1,3-benzothiazol-2-yl)-N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide.

What is the SMILES notation for (E)-3-(1,3-benzothiazol-2-yl)-N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide?

The canonical SMILES for (E)-3-(1,3-benzothiazol-2-yl)-N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide is COc1ccc(F)cc1-c1csc(NC(=O)/C=C/c2nc3ccccc3s2)n1.

What is the InChIKey of (E)-3-(1,3-benzothiazol-2-yl)-N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide?

The InChIKey is FAKRPQZNJIIDLU-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H14FN3O2S2/c1-26-16-7-6-12(21)10-13(16)15-11-27-20(23-15)24-18(25)8-9-19-22-14-4-2-3-5-17(14)28-19/h2-11H,1H3,(H,23,24,25)/b9-8+.

What are the key properties of (E)-3-(1,3-benzothiazol-2-yl)-N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide?

(E)-3-(1,3-benzothiazol-2-yl)-N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 411.48 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(1,3-benzothiazol-2-yl)-N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 55777240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).