ethyl 2-[2-(5-chlorothiophene-2-carbonyl)imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate

C16H11ClF2N2O3S2 — CID 3332228

About ethyl 2-[2-(5-chlorothiophene-2-carbonyl)imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-(5-chlorothiophene-2-carbonyl)imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate (PubChem CID 3332228) has the molecular formula C16H11ClF2N2O3S2 and a molecular weight of 416.86 g/mol. Its IUPAC name is ethyl 2-[2-(5-chlorothiophene-2-carbonyl)imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-(5-chlorothiophene-2-carbonyl)imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 3332228
• Molecular Formula: C16H11ClF2N2O3S2
• Molecular Weight: 416.86 g/mol
• Exact Mass: 415.99
• IUPAC Name: ethyl 2-[2-(5-chlorothiophene-2-carbonyl)imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)c2ccc(Cl)s2)sc2cc(F)cc(F)c21
• InChI: InChI=1S/C16H11ClF2N2O3S2/c1-2-24-13(22)7-21-14-9(19)5-8(18)6-11(14)26-16(21)20-15(23)10-3-4-12(17)25-10/h3-6H,2,7H2,1H3/b20-16-
• InChIKey: GOFNNPZHIDGUBZ-SILNSSARSA-N
• XLogP: 4.00
• TPSA: 60.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.86
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(5-chlorothiophene-2-carbonyl)imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of ethyl 2-[2-(5-chlorothiophene-2-carbonyl)imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate (CID 3332228) is ethyl 2-[2-(5-chlorothiophene-2-carbonyl)imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for ethyl 2-[2-(5-chlorothiophene-2-carbonyl)imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for ethyl 2-[2-(5-chlorothiophene-2-carbonyl)imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccc(Cl)s2)sc2cc(F)cc(F)c21.

What is the InChIKey of ethyl 2-[2-(5-chlorothiophene-2-carbonyl)imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate?

The InChIKey is GOFNNPZHIDGUBZ-SILNSSARSA-N. The full InChI is InChI=1S/C16H11ClF2N2O3S2/c1-2-24-13(22)7-21-14-9(19)5-8(18)6-11(14)26-16(21)20-15(23)10-3-4-12(17)25-10/h3-6H,2,7H2,1H3/b20-16-.

What are the key properties of ethyl 2-[2-(5-chlorothiophene-2-carbonyl)imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate?

ethyl 2-[2-(5-chlorothiophene-2-carbonyl)imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate has a molecular weight of 416.86 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-(5-chlorothiophene-2-carbonyl)imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 3332228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).