ethyl 2-[4,6-difluoro-2-(2-phenoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate

C24H18F2N2O4S — CID 3307315

About ethyl 2-[4,6-difluoro-2-(2-phenoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate

ethyl 2-[4,6-difluoro-2-(2-phenoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 3307315) has the molecular formula C24H18F2N2O4S and a molecular weight of 468.48 g/mol. Its IUPAC name is ethyl 2-[4,6-difluoro-2-(2-phenoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4,6-difluoro-2-(2-phenoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 3307315
• Molecular Formula: C24H18F2N2O4S
• Molecular Weight: 468.48 g/mol
• Exact Mass: 468.10
• IUPAC Name: ethyl 2-[4,6-difluoro-2-(2-phenoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)c2ccccc2Oc2ccccc2)sc2cc(F)cc(F)c21
• InChI: InChI=1S/C24H18F2N2O4S/c1-2-31-21(29)14-28-22-18(26)12-15(25)13-20(22)33-24(28)27-23(30)17-10-6-7-11-19(17)32-16-8-4-3-5-9-16/h3-13H,2,14H2,1H3/b27-24-
• InChIKey: YFLFITSOCATLQD-PNHLSOANSA-N
• XLogP: 5.08
• TPSA: 69.89 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.48
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4,6-difluoro-2-(2-phenoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of ethyl 2-[4,6-difluoro-2-(2-phenoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate (CID 3307315) is ethyl 2-[4,6-difluoro-2-(2-phenoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for ethyl 2-[4,6-difluoro-2-(2-phenoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for ethyl 2-[4,6-difluoro-2-(2-phenoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccccc2Oc2ccccc2)sc2cc(F)cc(F)c21.

What is the InChIKey of ethyl 2-[4,6-difluoro-2-(2-phenoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate?

The InChIKey is YFLFITSOCATLQD-PNHLSOANSA-N. The full InChI is InChI=1S/C24H18F2N2O4S/c1-2-31-21(29)14-28-22-18(26)12-15(25)13-20(22)33-24(28)27-23(30)17-10-6-7-11-19(17)32-16-8-4-3-5-9-16/h3-13H,2,14H2,1H3/b27-24-.

What are the key properties of ethyl 2-[4,6-difluoro-2-(2-phenoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate?

ethyl 2-[4,6-difluoro-2-(2-phenoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 468.48 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4,6-difluoro-2-(2-phenoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 3307315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).