ethyl 3-ethyl-2-[2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazole-6-carboxylate

C23H31N3O4S2 — CID 4640027

About ethyl 3-ethyl-2-[2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazole-6-carboxylate

ethyl 3-ethyl-2-[2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazole-6-carboxylate (PubChem CID 4640027) has the molecular formula C23H31N3O4S2 and a molecular weight of 477.65 g/mol. Its IUPAC name is ethyl 3-ethyl-2-[2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-ethyl-2-[2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazole-6-carboxylate
• PubChem CID: 4640027
• Molecular Formula: C23H31N3O4S2
• Molecular Weight: 477.65 g/mol
• Exact Mass: 477.18
• IUPAC Name: ethyl 3-ethyl-2-[2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazole-6-carboxylate
• SMILES: CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)CSCC(=O)N1CCCCC1CC)n2CC
• InChI: InChI=1S/C23H31N3O4S2/c1-4-17-9-7-8-12-26(17)21(28)15-31-14-20(27)24-23-25(5-2)18-11-10-16(13-19(18)32-23)22(29)30-6-3/h10-11,13,17H,4-9,12,14-15H2,1-3H3/b24-23-
• InChIKey: GYZYAAIQOOWMGY-VHXPQNKSSA-N
• XLogP: 3.85
• TPSA: 80.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.65
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethyl-2-[2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazole-6-carboxylate?

The IUPAC name of ethyl 3-ethyl-2-[2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazole-6-carboxylate (CID 4640027) is ethyl 3-ethyl-2-[2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazole-6-carboxylate.

What is the SMILES notation for ethyl 3-ethyl-2-[2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazole-6-carboxylate?

The canonical SMILES for ethyl 3-ethyl-2-[2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)CSCC(=O)N1CCCCC1CC)n2CC.

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

The InChIKey is GYZYAAIQOOWMGY-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H31N3O4S2/c1-4-17-9-7-8-12-26(17)21(28)15-31-14-20(27)24-23-25(5-2)18-11-10-16(13-19(18)32-23)22(29)30-6-3/h10-11,13,17H,4-9,12,14-15H2,1-3H3/b24-23-.

What are the key properties of ethyl 3-ethyl-2-[2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazole-6-carboxylate?

ethyl 3-ethyl-2-[2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazole-6-carboxylate has a molecular weight of 477.65 g/mol, XLogP of 3.85, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-ethyl-2-[2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 4640027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).