ethyl 2-[2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate

C25H27N3O6S2 — CID 3679625

About ethyl 2-[2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 3679625) has the molecular formula C25H27N3O6S2 and a molecular weight of 529.64 g/mol. Its IUPAC name is ethyl 2-[2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 3679625
• Molecular Formula: C25H27N3O6S2
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.13
• IUPAC Name: ethyl 2-[2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)CS(=O)(=O)CC(=O)N2CCCc3ccccc32)sc2cc(C)ccc21
• InChI: InChI=1S/C25H27N3O6S2/c1-3-34-24(31)14-28-20-11-10-17(2)13-21(20)35-25(28)26-22(29)15-36(32,33)16-23(30)27-12-6-8-18-7-4-5-9-19(18)27/h4-5,7,9-11,13H,3,6,8,12,14-16H2,1-2H3/b26-25-
• InChIKey: HQVSEXUZFXKBMZ-QPLCGJKRSA-N
• XLogP: 2.40
• TPSA: 115.11 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of ethyl 2-[2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate (CID 3679625) is ethyl 2-[2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for ethyl 2-[2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for ethyl 2-[2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)CS(=O)(=O)CC(=O)N2CCCc3ccccc32)sc2cc(C)ccc21.

What is the InChIKey of ethyl 2-[2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate?

The InChIKey is HQVSEXUZFXKBMZ-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H27N3O6S2/c1-3-34-24(31)14-28-20-11-10-17(2)13-21(20)35-25(28)26-22(29)15-36(32,33)16-23(30)27-12-6-8-18-7-4-5-9-19(18)27/h4-5,7,9-11,13H,3,6,8,12,14-16H2,1-2H3/b26-25-.

What are the key properties of ethyl 2-[2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate?

ethyl 2-[2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 529.64 g/mol, XLogP of 2.40, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 3679625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).