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

C21H27N3O4S2 — CID 3662457

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

methyl 3-ethyl-2-[2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazole-6-carboxylate (PubChem CID 3662457) has the molecular formula C21H27N3O4S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is methyl 3-ethyl-2-[2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 3-ethyl-2-[2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazole-6-carboxylate
• PubChem CID: 3662457
• Molecular Formula: C21H27N3O4S2
• Molecular Weight: 449.60 g/mol
• Exact Mass: 449.14
• IUPAC Name: methyl 3-ethyl-2-[2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazole-6-carboxylate
• SMILES: CCn1/c(=N/C(=O)CSCC(=O)N2CCCCC2C)sc2cc(C(=O)OC)ccc21
• InChI: InChI=1S/C21H27N3O4S2/c1-4-23-16-9-8-15(20(27)28-3)11-17(16)30-21(23)22-18(25)12-29-13-19(26)24-10-6-5-7-14(24)2/h8-9,11,14H,4-7,10,12-13H2,1-3H3/b22-21-
• InChIKey: CMDIJYRVPPTGBN-DQRAZIAOSA-N
• XLogP: 3.07
• TPSA: 80.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.60
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 3-ethyl-2-[2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazole-6-carboxylate (CID 3662457) is methyl 3-ethyl-2-[2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazole-6-carboxylate.

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

The canonical SMILES for methyl 3-ethyl-2-[2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazole-6-carboxylate is CCn1/c(=N/C(=O)CSCC(=O)N2CCCCC2C)sc2cc(C(=O)OC)ccc21.

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

The InChIKey is CMDIJYRVPPTGBN-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H27N3O4S2/c1-4-23-16-9-8-15(20(27)28-3)11-17(16)30-21(23)22-18(25)12-29-13-19(26)24-10-6-5-7-14(24)2/h8-9,11,14H,4-7,10,12-13H2,1-3H3/b22-21-.

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

methyl 3-ethyl-2-[2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazole-6-carboxylate has a molecular weight of 449.60 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-ethyl-2-[2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 3662457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).