tert-butyl 2-[2-[[5-[3-(dimethylamino)propoxy]-6-methoxy-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate

C30H39N3O5S — CID 146458289

About tert-butyl 2-[2-[[5-[3-(dimethylamino)propoxy]-6-methoxy-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate

tert-butyl 2-[2-[[5-[3-(dimethylamino)propoxy]-6-methoxy-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate (PubChem CID 146458289) has the molecular formula C30H39N3O5S and a molecular weight of 553.73 g/mol. Its IUPAC name is tert-butyl 2-[2-[[5-[3-(dimethylamino)propoxy]-6-methoxy-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[[5-[3-(dimethylamino)propoxy]-6-methoxy-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate
• PubChem CID: 146458289
• Molecular Formula: C30H39N3O5S
• Molecular Weight: 553.73 g/mol
• Exact Mass: 553.26
• IUPAC Name: tert-butyl 2-[2-[[5-[3-(dimethylamino)propoxy]-6-methoxy-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate
• SMILES: COc1cc2sc(N(C)C(=O)C3(CC(=O)OC(C)(C)C)Cc4ccccc4C3)nc2cc1OCCCN(C)C
• InChI: InChI=1S/C30H39N3O5S/c1-29(2,3)38-26(34)19-30(17-20-11-8-9-12-21(20)18-30)27(35)33(6)28-31-22-15-24(37-14-10-13-32(4)5)23(36-7)16-25(22)39-28/h8-9,11-12,15-16H,10,13-14,17-19H2,1-7H3
• InChIKey: VMTKASIJRMZDIL-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 81.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.73
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[[5-[3-(dimethylamino)propoxy]-6-methoxy-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate?

The IUPAC name of tert-butyl 2-[2-[[5-[3-(dimethylamino)propoxy]-6-methoxy-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate (CID 146458289) is tert-butyl 2-[2-[[5-[3-(dimethylamino)propoxy]-6-methoxy-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate.

What is the SMILES notation for tert-butyl 2-[2-[[5-[3-(dimethylamino)propoxy]-6-methoxy-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate?

The canonical SMILES for tert-butyl 2-[2-[[5-[3-(dimethylamino)propoxy]-6-methoxy-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate is COc1cc2sc(N(C)C(=O)C3(CC(=O)OC(C)(C)C)Cc4ccccc4C3)nc2cc1OCCCN(C)C.

What is the InChIKey of tert-butyl 2-[2-[[5-[3-(dimethylamino)propoxy]-6-methoxy-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate?

The InChIKey is VMTKASIJRMZDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O5S/c1-29(2,3)38-26(34)19-30(17-20-11-8-9-12-21(20)18-30)27(35)33(6)28-31-22-15-24(37-14-10-13-32(4)5)23(36-7)16-25(22)39-28/h8-9,11-12,15-16H,10,13-14,17-19H2,1-7H3.

What are the key properties of tert-butyl 2-[2-[[5-[3-(dimethylamino)propoxy]-6-methoxy-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate?

tert-butyl 2-[2-[[5-[3-(dimethylamino)propoxy]-6-methoxy-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate has a molecular weight of 553.73 g/mol, XLogP of 5.12, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[[5-[3-(dimethylamino)propoxy]-6-methoxy-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate is sourced from PubChem (CID 146458289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).