methyl 2-[4-ethoxy-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate

C23H24N2O4S — CID 18560838

About methyl 2-[4-ethoxy-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate

methyl 2-[4-ethoxy-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate (PubChem CID 18560838) has the molecular formula C23H24N2O4S and a molecular weight of 424.52 g/mol. Its IUPAC name is methyl 2-[4-ethoxy-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-ethoxy-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 18560838
• Molecular Formula: C23H24N2O4S
• Molecular Weight: 424.52 g/mol
• Exact Mass: 424.15
• IUPAC Name: methyl 2-[4-ethoxy-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate
• SMILES: CCOc1cccc2s/c(=N\C(=O)c3ccc4c(c3)CCCC4)n(CC(=O)OC)c12
• InChI: InChI=1S/C23H24N2O4S/c1-3-29-18-9-6-10-19-21(18)25(14-20(26)28-2)23(30-19)24-22(27)17-12-11-15-7-4-5-8-16(15)13-17/h6,9-13H,3-5,7-8,14H2,1-2H3/b24-23-
• InChIKey: DLLRSTDPJJPEIL-VHXPQNKSSA-N
• XLogP: 3.89
• TPSA: 69.89 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.52
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-ethoxy-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of methyl 2-[4-ethoxy-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate (CID 18560838) is methyl 2-[4-ethoxy-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for methyl 2-[4-ethoxy-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for methyl 2-[4-ethoxy-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate is CCOc1cccc2s/c(=N\C(=O)c3ccc4c(c3)CCCC4)n(CC(=O)OC)c12.

What is the InChIKey of methyl 2-[4-ethoxy-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate?

The InChIKey is DLLRSTDPJJPEIL-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H24N2O4S/c1-3-29-18-9-6-10-19-21(18)25(14-20(26)28-2)23(30-19)24-22(27)17-12-11-15-7-4-5-8-16(15)13-17/h6,9-13H,3-5,7-8,14H2,1-2H3/b24-23-.

What are the key properties of methyl 2-[4-ethoxy-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate?

methyl 2-[4-ethoxy-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate has a molecular weight of 424.52 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-ethoxy-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 18560838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).