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

C21H26ClN3O4S2 — CID 4521572

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

methyl 2-[6-chloro-2-[2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 4521572) has the molecular formula C21H26ClN3O4S2 and a molecular weight of 484.04 g/mol. Its IUPAC name is methyl 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: methyl 2-[6-chloro-2-[2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 4521572
• Molecular Formula: C21H26ClN3O4S2
• Molecular Weight: 484.04 g/mol
• Exact Mass: 483.11
• IUPAC Name: methyl 2-[6-chloro-2-[2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)CSCC(=O)N2CC(C)CC(C)C2)sc2cc(Cl)ccc21
• InChI: InChI=1S/C21H26ClN3O4S2/c1-13-6-14(2)9-24(8-13)19(27)12-30-11-18(26)23-21-25(10-20(28)29-3)16-5-4-15(22)7-17(16)31-21/h4-5,7,13-14H,6,8-12H2,1-3H3/b23-21-
• InChIKey: XXVHPEUCZHFJGA-LNVKXUELSA-N
• XLogP: 3.19
• TPSA: 80.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.04
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 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 methyl 2-[6-chloro-2-[2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate (CID 4521572) is methyl 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 methyl 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 methyl 2-[6-chloro-2-[2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)CSCC(=O)N2CC(C)CC(C)C2)sc2cc(Cl)ccc21.

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

The InChIKey is XXVHPEUCZHFJGA-LNVKXUELSA-N. The full InChI is InChI=1S/C21H26ClN3O4S2/c1-13-6-14(2)9-24(8-13)19(27)12-30-11-18(26)23-21-25(10-20(28)29-3)16-5-4-15(22)7-17(16)31-21/h4-5,7,13-14H,6,8-12H2,1-3H3/b23-21-.

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

methyl 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 484.04 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 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 4521572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).