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

C25H27N3O4S2 — CID 4148578

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

ethyl 2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate (PubChem CID 4148578) has the molecular formula C25H27N3O4S2 and a molecular weight of 497.64 g/mol. Its IUPAC name is ethyl 2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylacetyl]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]sulfanylacetyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate
• PubChem CID: 4148578
• Molecular Formula: C25H27N3O4S2
• Molecular Weight: 497.64 g/mol
• Exact Mass: 497.14
• IUPAC Name: ethyl 2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate
• SMILES: CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)CSCC(=O)N1CCCc3ccccc31)n2CC
• InChI: InChI=1S/C25H27N3O4S2/c1-3-27-20-12-11-18(24(31)32-4-2)14-21(20)34-25(27)26-22(29)15-33-16-23(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: ZWAFUURNTVTSFL-QPLCGJKRSA-N
• XLogP: 4.04
• TPSA: 80.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.64
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylacetyl]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]sulfanylacetyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate (CID 4148578) is ethyl 2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylacetyl]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]sulfanylacetyl]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]sulfanylacetyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)CSCC(=O)N1CCCc3ccccc31)n2CC.

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

The InChIKey is ZWAFUURNTVTSFL-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H27N3O4S2/c1-3-27-20-12-11-18(24(31)32-4-2)14-21(20)34-25(27)26-22(29)15-33-16-23(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]sulfanylacetyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate?

ethyl 2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate has a molecular weight of 497.64 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 7 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]sulfanylacetyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 4148578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).