(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide

C19H16ClFN2O3S — CID 16548079

About (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide

(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide (PubChem CID 16548079) has the molecular formula C19H16ClFN2O3S and a molecular weight of 406.87 g/mol. Its IUPAC name is (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
• PubChem CID: 16548079
• Molecular Formula: C19H16ClFN2O3S
• Molecular Weight: 406.87 g/mol
• Exact Mass: 406.06
• IUPAC Name: (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
• SMILES: CCOc1cc(/C=C/C(=O)Nc2nc3ccc(F)cc3s2)cc(Cl)c1OC
• InChI: InChI=1S/C19H16ClFN2O3S/c1-3-26-15-9-11(8-13(20)18(15)25-2)4-7-17(24)23-19-22-14-6-5-12(21)10-16(14)27-19/h4-10H,3H2,1-2H3,(H,22,23,24)/b7-4+
• InChIKey: AGZWVEITPMEGHC-QPJJXVBHSA-N
• XLogP: 5.15
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.87
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide?

The IUPAC name of (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide (CID 16548079) is (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide.

What is the SMILES notation for (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide?

The canonical SMILES for (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide is CCOc1cc(/C=C/C(=O)Nc2nc3ccc(F)cc3s2)cc(Cl)c1OC.

What is the InChIKey of (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide?

The InChIKey is AGZWVEITPMEGHC-QPJJXVBHSA-N. The full InChI is InChI=1S/C19H16ClFN2O3S/c1-3-26-15-9-11(8-13(20)18(15)25-2)4-7-17(24)23-19-22-14-6-5-12(21)10-16(14)27-19/h4-10H,3H2,1-2H3,(H,22,23,24)/b7-4+.

What are the key properties of (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide?

(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide has a molecular weight of 406.87 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 16548079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).