tert-butyl 2-[2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]propanoyl]-1,3-dihydroinden-2-yl]acetate

C31H38BNO5S — CID 165034239

About tert-butyl 2-[2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]propanoyl]-1,3-dihydroinden-2-yl]acetate

tert-butyl 2-[2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]propanoyl]-1,3-dihydroinden-2-yl]acetate (PubChem CID 165034239) has the molecular formula C31H38BNO5S and a molecular weight of 547.53 g/mol. Its IUPAC name is tert-butyl 2-[2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]propanoyl]-1,3-dihydroinden-2-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]propanoyl]-1,3-dihydroinden-2-yl]acetate
• PubChem CID: 165034239
• Molecular Formula: C31H38BNO5S
• Molecular Weight: 547.53 g/mol
• Exact Mass: 547.26
• IUPAC Name: tert-butyl 2-[2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]propanoyl]-1,3-dihydroinden-2-yl]acetate
• SMILES: CC(C)(C)OC(=O)CC1(C(=O)CCc2nc3cc(B4OC(C)(C)C(C)(C)O4)ccc3s2)Cc2ccccc2C1
• InChI: InChI=1S/C31H38BNO5S/c1-28(2,3)36-27(35)19-31(17-20-10-8-9-11-21(20)18-31)25(34)14-15-26-33-23-16-22(12-13-24(23)39-26)32-37-29(4,5)30(6,7)38-32/h8-13,16H,14-15,17-19H2,1-7H3
• InChIKey: NDDPMPOIKGPYAT-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 74.72 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.53
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]propanoyl]-1,3-dihydroinden-2-yl]acetate?

The IUPAC name of tert-butyl 2-[2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]propanoyl]-1,3-dihydroinden-2-yl]acetate (CID 165034239) is tert-butyl 2-[2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]propanoyl]-1,3-dihydroinden-2-yl]acetate.

What is the SMILES notation for tert-butyl 2-[2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]propanoyl]-1,3-dihydroinden-2-yl]acetate?

The canonical SMILES for tert-butyl 2-[2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]propanoyl]-1,3-dihydroinden-2-yl]acetate is CC(C)(C)OC(=O)CC1(C(=O)CCc2nc3cc(B4OC(C)(C)C(C)(C)O4)ccc3s2)Cc2ccccc2C1.

What is the InChIKey of tert-butyl 2-[2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]propanoyl]-1,3-dihydroinden-2-yl]acetate?

The InChIKey is NDDPMPOIKGPYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38BNO5S/c1-28(2,3)36-27(35)19-31(17-20-10-8-9-11-21(20)18-31)25(34)14-15-26-33-23-16-22(12-13-24(23)39-26)32-37-29(4,5)30(6,7)38-32/h8-13,16H,14-15,17-19H2,1-7H3.

What are the key properties of tert-butyl 2-[2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]propanoyl]-1,3-dihydroinden-2-yl]acetate?

tert-butyl 2-[2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]propanoyl]-1,3-dihydroinden-2-yl]acetate has a molecular weight of 547.53 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]propanoyl]-1,3-dihydroinden-2-yl]acetate is sourced from PubChem (CID 165034239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).