tert-butyl 2-[2-[3-[6-(3-hydroxypropoxy)-1,3-benzothiazol-2-yl]propanoyl]-1,3-dihydroinden-2-yl]acetate

C28H33NO5S — CID 163934742

About tert-butyl 2-[2-[3-[6-(3-hydroxypropoxy)-1,3-benzothiazol-2-yl]propanoyl]-1,3-dihydroinden-2-yl]acetate

tert-butyl 2-[2-[3-[6-(3-hydroxypropoxy)-1,3-benzothiazol-2-yl]propanoyl]-1,3-dihydroinden-2-yl]acetate (PubChem CID 163934742) has the molecular formula C28H33NO5S and a molecular weight of 495.64 g/mol. Its IUPAC name is tert-butyl 2-[2-[3-[6-(3-hydroxypropoxy)-1,3-benzothiazol-2-yl]propanoyl]-1,3-dihydroinden-2-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[3-[6-(3-hydroxypropoxy)-1,3-benzothiazol-2-yl]propanoyl]-1,3-dihydroinden-2-yl]acetate
• PubChem CID: 163934742
• Molecular Formula: C28H33NO5S
• Molecular Weight: 495.64 g/mol
• Exact Mass: 495.21
• IUPAC Name: tert-butyl 2-[2-[3-[6-(3-hydroxypropoxy)-1,3-benzothiazol-2-yl]propanoyl]-1,3-dihydroinden-2-yl]acetate
• SMILES: CC(C)(C)OC(=O)CC1(C(=O)CCc2nc3ccc(OCCCO)cc3s2)Cc2ccccc2C1
• InChI: InChI=1S/C28H33NO5S/c1-27(2,3)34-26(32)18-28(16-19-7-4-5-8-20(19)17-28)24(31)11-12-25-29-22-10-9-21(15-23(22)35-25)33-14-6-13-30/h4-5,7-10,15,30H,6,11-14,16-18H2,1-3H3
• InChIKey: RLSRHNOJIKYEQD-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 85.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.64
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[3-[6-(3-hydroxypropoxy)-1,3-benzothiazol-2-yl]propanoyl]-1,3-dihydroinden-2-yl]acetate?

The IUPAC name of tert-butyl 2-[2-[3-[6-(3-hydroxypropoxy)-1,3-benzothiazol-2-yl]propanoyl]-1,3-dihydroinden-2-yl]acetate (CID 163934742) is tert-butyl 2-[2-[3-[6-(3-hydroxypropoxy)-1,3-benzothiazol-2-yl]propanoyl]-1,3-dihydroinden-2-yl]acetate.

What is the SMILES notation for tert-butyl 2-[2-[3-[6-(3-hydroxypropoxy)-1,3-benzothiazol-2-yl]propanoyl]-1,3-dihydroinden-2-yl]acetate?

The canonical SMILES for tert-butyl 2-[2-[3-[6-(3-hydroxypropoxy)-1,3-benzothiazol-2-yl]propanoyl]-1,3-dihydroinden-2-yl]acetate is CC(C)(C)OC(=O)CC1(C(=O)CCc2nc3ccc(OCCCO)cc3s2)Cc2ccccc2C1.

What is the InChIKey of tert-butyl 2-[2-[3-[6-(3-hydroxypropoxy)-1,3-benzothiazol-2-yl]propanoyl]-1,3-dihydroinden-2-yl]acetate?

The InChIKey is RLSRHNOJIKYEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO5S/c1-27(2,3)34-26(32)18-28(16-19-7-4-5-8-20(19)17-28)24(31)11-12-25-29-22-10-9-21(15-23(22)35-25)33-14-6-13-30/h4-5,7-10,15,30H,6,11-14,16-18H2,1-3H3.

What are the key properties of tert-butyl 2-[2-[3-[6-(3-hydroxypropoxy)-1,3-benzothiazol-2-yl]propanoyl]-1,3-dihydroinden-2-yl]acetate?

tert-butyl 2-[2-[3-[6-(3-hydroxypropoxy)-1,3-benzothiazol-2-yl]propanoyl]-1,3-dihydroinden-2-yl]acetate has a molecular weight of 495.64 g/mol, XLogP of 5.08, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[3-[6-(3-hydroxypropoxy)-1,3-benzothiazol-2-yl]propanoyl]-1,3-dihydroinden-2-yl]acetate is sourced from PubChem (CID 163934742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).