methyl 2-[2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonylacetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate

C22H20FN3O6S2 — CID 5045979

About methyl 2-[2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonylacetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonylacetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate (PubChem CID 5045979) has the molecular formula C22H20FN3O6S2 and a molecular weight of 505.55 g/mol. Its IUPAC name is methyl 2-[2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonylacetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonylacetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 5045979
• Molecular Formula: C22H20FN3O6S2
• Molecular Weight: 505.55 g/mol
• Exact Mass: 505.08
• IUPAC Name: methyl 2-[2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonylacetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)CS(=O)(=O)CC(=O)N2CCc3ccccc32)sc2cc(F)ccc21
• InChI: InChI=1S/C22H20FN3O6S2/c1-32-21(29)11-26-17-7-6-15(23)10-18(17)33-22(26)24-19(27)12-34(30,31)13-20(28)25-9-8-14-4-2-3-5-16(14)25/h2-7,10H,8-9,11-13H2,1H3/b24-22-
• InChIKey: YVDQUXDYKINASX-GYHWCHFESA-N
• XLogP: 1.45
• TPSA: 115.11 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.55
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonylacetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of methyl 2-[2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonylacetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate (CID 5045979) is methyl 2-[2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonylacetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for methyl 2-[2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonylacetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for methyl 2-[2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonylacetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)CS(=O)(=O)CC(=O)N2CCc3ccccc32)sc2cc(F)ccc21.

What is the InChIKey of methyl 2-[2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonylacetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate?

The InChIKey is YVDQUXDYKINASX-GYHWCHFESA-N. The full InChI is InChI=1S/C22H20FN3O6S2/c1-32-21(29)11-26-17-7-6-15(23)10-18(17)33-22(26)24-19(27)12-34(30,31)13-20(28)25-9-8-14-4-2-3-5-16(14)25/h2-7,10H,8-9,11-13H2,1H3/b24-22-.

What are the key properties of methyl 2-[2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonylacetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate?

methyl 2-[2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonylacetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate has a molecular weight of 505.55 g/mol, XLogP of 1.45, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonylacetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 5045979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).