propan-2-yl 2-[4-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]phenyl]-2-propan-2-yloxyacetate

C24H30N2O4S — CID 11546723

About propan-2-yl 2-[4-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]phenyl]-2-propan-2-yloxyacetate

propan-2-yl 2-[4-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]phenyl]-2-propan-2-yloxyacetate (PubChem CID 11546723) has the molecular formula C24H30N2O4S and a molecular weight of 442.58 g/mol. Its IUPAC name is propan-2-yl 2-[4-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]phenyl]-2-propan-2-yloxyacetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[4-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]phenyl]-2-propan-2-yloxyacetate
• PubChem CID: 11546723
• Molecular Formula: C24H30N2O4S
• Molecular Weight: 442.58 g/mol
• Exact Mass: 442.19
• IUPAC Name: propan-2-yl 2-[4-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]phenyl]-2-propan-2-yloxyacetate
• SMILES: CC(C)OC(=O)C(OC(C)C)c1ccc(OCCN(C)c2nc3ccccc3s2)cc1
• InChI: InChI=1S/C24H30N2O4S/c1-16(2)29-22(23(27)30-17(3)4)18-10-12-19(13-11-18)28-15-14-26(5)24-25-20-8-6-7-9-21(20)31-24/h6-13,16-17,22H,14-15H2,1-5H3
• InChIKey: SEENZZWNCXCXGU-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 60.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.58
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]phenyl]-2-propan-2-yloxyacetate?

The IUPAC name of propan-2-yl 2-[4-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]phenyl]-2-propan-2-yloxyacetate (CID 11546723) is propan-2-yl 2-[4-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]phenyl]-2-propan-2-yloxyacetate.

What is the SMILES notation for propan-2-yl 2-[4-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]phenyl]-2-propan-2-yloxyacetate?

The canonical SMILES for propan-2-yl 2-[4-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]phenyl]-2-propan-2-yloxyacetate is CC(C)OC(=O)C(OC(C)C)c1ccc(OCCN(C)c2nc3ccccc3s2)cc1.

What is the InChIKey of propan-2-yl 2-[4-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]phenyl]-2-propan-2-yloxyacetate?

The InChIKey is SEENZZWNCXCXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4S/c1-16(2)29-22(23(27)30-17(3)4)18-10-12-19(13-11-18)28-15-14-26(5)24-25-20-8-6-7-9-21(20)31-24/h6-13,16-17,22H,14-15H2,1-5H3.

What are the key properties of propan-2-yl 2-[4-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]phenyl]-2-propan-2-yloxyacetate?

propan-2-yl 2-[4-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]phenyl]-2-propan-2-yloxyacetate has a molecular weight of 442.58 g/mol, XLogP of 5.23, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[4-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]phenyl]-2-propan-2-yloxyacetate is sourced from PubChem (CID 11546723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).