ethyl 2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate

C25H27N3O6S2 — CID 5161878

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

ethyl 2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate (PubChem CID 5161878) has the molecular formula C25H27N3O6S2 and a molecular weight of 529.64 g/mol. Its IUPAC name is ethyl 2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate
• PubChem CID: 5161878
• Molecular Formula: C25H27N3O6S2
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.13
• IUPAC Name: ethyl 2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate
• SMILES: CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)CS(=O)(=O)CC(=O)N1CCCc3ccccc31)n2CC
• InChI: InChI=1S/C25H27N3O6S2/c1-3-27-20-12-11-18(24(31)34-4-2)14-21(20)35-25(27)26-22(29)15-36(32,33)16-23(30)28-13-7-9-17-8-5-6-10-19(17)28/h5-6,8,10-12,14H,3-4,7,9,13,15-16H2,1-2H3/b26-25-
• InChIKey: NHORHCSLAKNXCA-QPLCGJKRSA-N
• XLogP: 2.72
• 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	2.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate (CID 5161878) is ethyl 2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate.

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

The canonical SMILES for ethyl 2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)CS(=O)(=O)CC(=O)N1CCCc3ccccc31)n2CC.

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

The InChIKey is NHORHCSLAKNXCA-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H27N3O6S2/c1-3-27-20-12-11-18(24(31)34-4-2)14-21(20)35-25(27)26-22(29)15-36(32,33)16-23(30)28-13-7-9-17-8-5-6-10-19(17)28/h5-6,8,10-12,14H,3-4,7,9,13,15-16H2,1-2H3/b26-25-.

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

ethyl 2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate has a molecular weight of 529.64 g/mol, XLogP of 2.72, 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-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 5161878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).