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

C26H29N3O5S2 — CID 4166766

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

ethyl 2-[2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate (PubChem CID 4166766) has the molecular formula C26H29N3O5S2 and a molecular weight of 527.67 g/mol. Its IUPAC name is ethyl 2-[2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 4166766
• Molecular Formula: C26H29N3O5S2
• Molecular Weight: 527.67 g/mol
• Exact Mass: 527.15
• IUPAC Name: ethyl 2-[2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)CSCC(=O)N2CCCc3ccccc32)sc2cc(OCC)ccc21
• InChI: InChI=1S/C26H29N3O5S2/c1-3-33-19-11-12-21-22(14-19)36-26(29(21)15-25(32)34-4-2)27-23(30)16-35-17-24(31)28-13-7-9-18-8-5-6-10-20(18)28/h5-6,8,10-12,14H,3-4,7,9,13,15-17H2,1-2H3/b27-26-
• InChIKey: QMWYBDCOWZHOAW-RQZHXJHFSA-N
• XLogP: 3.80
• TPSA: 90.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.67
LogP ≤ 5	3.80
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]sulfanylacetyl]imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of ethyl 2-[2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate (CID 4166766) is ethyl 2-[2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-6-ethoxy-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]sulfanylacetyl]imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate?

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

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

The InChIKey is QMWYBDCOWZHOAW-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H29N3O5S2/c1-3-33-19-11-12-21-22(14-19)36-26(29(21)15-25(32)34-4-2)27-23(30)16-35-17-24(31)28-13-7-9-18-8-5-6-10-20(18)28/h5-6,8,10-12,14H,3-4,7,9,13,15-17H2,1-2H3/b27-26-.

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

ethyl 2-[2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate has a molecular weight of 527.67 g/mol, XLogP of 3.80, 9 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]sulfanylacetyl]imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 4166766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).