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

C22H27N3O4S2 — CID 4595850

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

methyl 2-[2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate (PubChem CID 4595850) has the molecular formula C22H27N3O4S2 and a molecular weight of 461.61 g/mol. Its IUPAC name is methyl 2-[2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
• PubChem CID: 4595850
• Molecular Formula: C22H27N3O4S2
• Molecular Weight: 461.61 g/mol
• Exact Mass: 461.14
• IUPAC Name: methyl 2-[2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
• SMILES: C=CCn1/c(=N/C(=O)CSCC(=O)N2CCCCC2C)sc2cc(C(=O)OC)ccc21
• InChI: InChI=1S/C22H27N3O4S2/c1-4-10-25-17-9-8-16(21(28)29-3)12-18(17)31-22(25)23-19(26)13-30-14-20(27)24-11-6-5-7-15(24)2/h4,8-9,12,15H,1,5-7,10-11,13-14H2,2-3H3/b23-22-
• InChIKey: FQJAHCNZUFOOHU-FCQUAONHSA-N
• XLogP: 3.24
• TPSA: 80.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.61
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 2-[2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate (CID 4595850) is methyl 2-[2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate.

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

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

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

The InChIKey is FQJAHCNZUFOOHU-FCQUAONHSA-N. The full InChI is InChI=1S/C22H27N3O4S2/c1-4-10-25-17-9-8-16(21(28)29-3)12-18(17)31-22(25)23-19(26)13-30-14-20(27)24-11-6-5-7-15(24)2/h4,8-9,12,15H,1,5-7,10-11,13-14H2,2-3H3/b23-22-.

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

methyl 2-[2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate has a molecular weight of 461.61 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 4595850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).