ethyl 2,9-dichloro-3-fluoro-5-oxo-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxylate;ethyl 3-(2,4-dichloro-5-fluorophenyl)-3-oxopropanoate

C29H19Cl4F2NO6S — CID 157126620

About ethyl 2,9-dichloro-3-fluoro-5-oxo-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxylate;ethyl 3-(2,4-dichloro-5-fluorophenyl)-3-oxopropanoate

ethyl 2,9-dichloro-3-fluoro-5-oxo-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxylate;ethyl 3-(2,4-dichloro-5-fluorophenyl)-3-oxopropanoate (PubChem CID 157126620) has the molecular formula C29H19Cl4F2NO6S and a molecular weight of 689.35 g/mol. Its IUPAC name is ethyl 2,9-dichloro-3-fluoro-5-oxo-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxylate;ethyl 3-(2,4-dichloro-5-fluorophenyl)-3-oxopropanoate.

Molecular Properties

• Compound Name: ethyl 2,9-dichloro-3-fluoro-5-oxo-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxylate;ethyl 3-(2,4-dichloro-5-fluorophenyl)-3-oxopropanoate
• PubChem CID: 157126620
• Molecular Formula: C29H19Cl4F2NO6S
• Molecular Weight: 689.35 g/mol
• Exact Mass: 686.97
• IUPAC Name: ethyl 2,9-dichloro-3-fluoro-5-oxo-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxylate;ethyl 3-(2,4-dichloro-5-fluorophenyl)-3-oxopropanoate
• SMILES: CCOC(=O)CC(=O)c1cc(F)c(Cl)cc1Cl.CCOC(=O)c1c(=O)c2cc(F)c(Cl)cc2n2c1sc1cc(Cl)ccc12
• InChI: InChI=1S/C18H10Cl2FNO3S.C11H9Cl2FO3/c1-2-25-18(24)15-16(23)9-6-11(21)10(20)7-13(9)22-12-4-3-8(19)5-14(12)26-17(15)22;1-2-17-11(16)5-10(15)6-3-9(14)8(13)4-7(6)12/h3-7H,2H2,1H3;3-4H,2,5H2,1H3
• InChIKey: AIOQVAJKHIRGOF-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 91.15 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.35
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2,9-dichloro-3-fluoro-5-oxo-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxylate;ethyl 3-(2,4-dichloro-5-fluorophenyl)-3-oxopropanoate?

The IUPAC name of ethyl 2,9-dichloro-3-fluoro-5-oxo-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxylate;ethyl 3-(2,4-dichloro-5-fluorophenyl)-3-oxopropanoate (CID 157126620) is ethyl 2,9-dichloro-3-fluoro-5-oxo-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxylate;ethyl 3-(2,4-dichloro-5-fluorophenyl)-3-oxopropanoate.

What is the SMILES notation for ethyl 2,9-dichloro-3-fluoro-5-oxo-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxylate;ethyl 3-(2,4-dichloro-5-fluorophenyl)-3-oxopropanoate?

The canonical SMILES for ethyl 2,9-dichloro-3-fluoro-5-oxo-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxylate;ethyl 3-(2,4-dichloro-5-fluorophenyl)-3-oxopropanoate is CCOC(=O)CC(=O)c1cc(F)c(Cl)cc1Cl.CCOC(=O)c1c(=O)c2cc(F)c(Cl)cc2n2c1sc1cc(Cl)ccc12.

What is the InChIKey of ethyl 2,9-dichloro-3-fluoro-5-oxo-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxylate;ethyl 3-(2,4-dichloro-5-fluorophenyl)-3-oxopropanoate?

The InChIKey is AIOQVAJKHIRGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10Cl2FNO3S.C11H9Cl2FO3/c1-2-25-18(24)15-16(23)9-6-11(21)10(20)7-13(9)22-12-4-3-8(19)5-14(12)26-17(15)22;1-2-17-11(16)5-10(15)6-3-9(14)8(13)4-7(6)12/h3-7H,2H2,1H3;3-4H,2,5H2,1H3.

What are the key properties of ethyl 2,9-dichloro-3-fluoro-5-oxo-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxylate;ethyl 3-(2,4-dichloro-5-fluorophenyl)-3-oxopropanoate?

ethyl 2,9-dichloro-3-fluoro-5-oxo-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxylate;ethyl 3-(2,4-dichloro-5-fluorophenyl)-3-oxopropanoate has a molecular weight of 689.35 g/mol, XLogP of 8.56, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2,9-dichloro-3-fluoro-5-oxo-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxylate;ethyl 3-(2,4-dichloro-5-fluorophenyl)-3-oxopropanoate is sourced from PubChem (CID 157126620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).