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

C16H12F2N2O4S — CID 4651625

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

ethyl 2-[4,6-difluoro-2-(furan-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate (PubChem CID 4651625) has the molecular formula C16H12F2N2O4S and a molecular weight of 366.35 g/mol. Its IUPAC name is ethyl 2-[4,6-difluoro-2-(furan-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4,6-difluoro-2-(furan-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 4651625
• Molecular Formula: C16H12F2N2O4S
• Molecular Weight: 366.35 g/mol
• Exact Mass: 366.05
• IUPAC Name: ethyl 2-[4,6-difluoro-2-(furan-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)c2ccco2)sc2cc(F)cc(F)c21
• InChI: InChI=1S/C16H12F2N2O4S/c1-2-23-13(21)8-20-14-10(18)6-9(17)7-12(14)25-16(20)19-15(22)11-4-3-5-24-11/h3-7H,2,8H2,1H3/b19-16-
• InChIKey: SJVLMLJMBIDODS-MNDPQUGUSA-N
• XLogP: 2.88
• TPSA: 73.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.35
LogP ≤ 5	2.88
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-(furan-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of ethyl 2-[4,6-difluoro-2-(furan-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate (CID 4651625) is ethyl 2-[4,6-difluoro-2-(furan-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate.

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

The canonical SMILES for ethyl 2-[4,6-difluoro-2-(furan-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccco2)sc2cc(F)cc(F)c21.

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

The InChIKey is SJVLMLJMBIDODS-MNDPQUGUSA-N. The full InChI is InChI=1S/C16H12F2N2O4S/c1-2-23-13(21)8-20-14-10(18)6-9(17)7-12(14)25-16(20)19-15(22)11-4-3-5-24-11/h3-7H,2,8H2,1H3/b19-16-.

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

ethyl 2-[4,6-difluoro-2-(furan-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate has a molecular weight of 366.35 g/mol, XLogP of 2.88, 4 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-(furan-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 4651625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).