ethyl 2-[6-chloro-2-[2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate

C22H28ClN3O4S2 — CID 4577655

About ethyl 2-[6-chloro-2-[2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate

ethyl 2-[6-chloro-2-[2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 4577655) has the molecular formula C22H28ClN3O4S2 and a molecular weight of 498.07 g/mol. Its IUPAC name is ethyl 2-[6-chloro-2-[2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[6-chloro-2-[2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 4577655
• Molecular Formula: C22H28ClN3O4S2
• Molecular Weight: 498.07 g/mol
• Exact Mass: 497.12
• IUPAC Name: ethyl 2-[6-chloro-2-[2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)CSCC(=O)N2CC(C)CC(C)C2)sc2cc(Cl)ccc21
• InChI: InChI=1S/C22H28ClN3O4S2/c1-4-30-21(29)11-26-17-6-5-16(23)8-18(17)32-22(26)24-19(27)12-31-13-20(28)25-9-14(2)7-15(3)10-25/h5-6,8,14-15H,4,7,9-13H2,1-3H3/b24-22-
• InChIKey: WWJZDFUZHYVJBO-GYHWCHFESA-N
• XLogP: 3.58
• TPSA: 80.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.07
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-chloro-2-[2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of ethyl 2-[6-chloro-2-[2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate (CID 4577655) is ethyl 2-[6-chloro-2-[2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for ethyl 2-[6-chloro-2-[2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for ethyl 2-[6-chloro-2-[2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)CSCC(=O)N2CC(C)CC(C)C2)sc2cc(Cl)ccc21.

What is the InChIKey of ethyl 2-[6-chloro-2-[2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate?

The InChIKey is WWJZDFUZHYVJBO-GYHWCHFESA-N. The full InChI is InChI=1S/C22H28ClN3O4S2/c1-4-30-21(29)11-26-17-6-5-16(23)8-18(17)32-22(26)24-19(27)12-31-13-20(28)25-9-14(2)7-15(3)10-25/h5-6,8,14-15H,4,7,9-13H2,1-3H3/b24-22-.

What are the key properties of ethyl 2-[6-chloro-2-[2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate?

ethyl 2-[6-chloro-2-[2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 498.07 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[6-chloro-2-[2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 4577655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).