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

C24H26N2O4S — CID 41204258

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

ethyl 2-[4-ethoxy-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate (PubChem CID 41204258) has the molecular formula C24H26N2O4S and a molecular weight of 438.55 g/mol. Its IUPAC name is ethyl 2-[4-ethoxy-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-ethoxy-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 41204258
• Molecular Formula: C24H26N2O4S
• Molecular Weight: 438.55 g/mol
• Exact Mass: 438.16
• IUPAC Name: ethyl 2-[4-ethoxy-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)c2ccc3c(c2)CCCC3)sc2cccc(OCC)c21
• InChI: InChI=1S/C24H26N2O4S/c1-3-29-19-10-7-11-20-22(19)26(15-21(27)30-4-2)24(31-20)25-23(28)18-13-12-16-8-5-6-9-17(16)14-18/h7,10-14H,3-6,8-9,15H2,1-2H3/b25-24-
• InChIKey: JHTWDIWGLZKJLB-IZHYLOQSSA-N
• XLogP: 4.28
• TPSA: 69.89 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.55
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[4-ethoxy-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate (CID 41204258) is ethyl 2-[4-ethoxy-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate.

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

The canonical SMILES for ethyl 2-[4-ethoxy-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccc3c(c2)CCCC3)sc2cccc(OCC)c21.

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

The InChIKey is JHTWDIWGLZKJLB-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H26N2O4S/c1-3-29-19-10-7-11-20-22(19)26(15-21(27)30-4-2)24(31-20)25-23(28)18-13-12-16-8-5-6-9-17(16)14-18/h7,10-14H,3-6,8-9,15H2,1-2H3/b25-24-.

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

ethyl 2-[4-ethoxy-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate has a molecular weight of 438.55 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-ethoxy-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41204258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).