2-[2-[[5-[3-[2-hydroxyethyl(methyl)azaniumyl]propoxy]-6-methoxy-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate

C27H33N3O6S — CID 148993435

About 2-[2-[[5-[3-[2-hydroxyethyl(methyl)azaniumyl]propoxy]-6-methoxy-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate

2-[2-[[5-[3-[2-hydroxyethyl(methyl)azaniumyl]propoxy]-6-methoxy-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate (PubChem CID 148993435) has the molecular formula C27H33N3O6S and a molecular weight of 527.64 g/mol. Its IUPAC name is 2-[2-[[5-[3-[2-hydroxyethyl(methyl)azaniumyl]propoxy]-6-methoxy-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate.

Molecular Properties

• Compound Name: 2-[2-[[5-[3-[2-hydroxyethyl(methyl)azaniumyl]propoxy]-6-methoxy-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate
• PubChem CID: 148993435
• Molecular Formula: C27H33N3O6S
• Molecular Weight: 527.64 g/mol
• Exact Mass: 527.21
• IUPAC Name: 2-[2-[[5-[3-[2-hydroxyethyl(methyl)azaniumyl]propoxy]-6-methoxy-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate
• SMILES: COc1cc2sc(CNC(=O)C3(CC(=O)[O-])Cc4ccccc4C3)nc2cc1OCCC[NH+](C)CCO
• InChI: InChI=1S/C27H33N3O6S/c1-30(9-10-31)8-5-11-36-22-12-20-23(13-21(22)35-2)37-24(29-20)17-28-26(34)27(16-25(32)33)14-18-6-3-4-7-19(18)15-27/h3-4,6-7,12-13,31H,5,8-11,14-17H2,1-2H3,(H,28,34)(H,32,33)
• InChIKey: PYDHIVZAWCFGCI-UHFFFAOYSA-N
• XLogP: 0.12
• TPSA: 125.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.64
LogP ≤ 5	0.12
H-Bond Donors ≤ 5	3
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 2-[2-[[5-[3-[2-hydroxyethyl(methyl)azaniumyl]propoxy]-6-methoxy-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate?

The IUPAC name of 2-[2-[[5-[3-[2-hydroxyethyl(methyl)azaniumyl]propoxy]-6-methoxy-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate (CID 148993435) is 2-[2-[[5-[3-[2-hydroxyethyl(methyl)azaniumyl]propoxy]-6-methoxy-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate.

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

The canonical SMILES for 2-[2-[[5-[3-[2-hydroxyethyl(methyl)azaniumyl]propoxy]-6-methoxy-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate is COc1cc2sc(CNC(=O)C3(CC(=O)[O-])Cc4ccccc4C3)nc2cc1OCCC[NH+](C)CCO.

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

The InChIKey is PYDHIVZAWCFGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O6S/c1-30(9-10-31)8-5-11-36-22-12-20-23(13-21(22)35-2)37-24(29-20)17-28-26(34)27(16-25(32)33)14-18-6-3-4-7-19(18)15-27/h3-4,6-7,12-13,31H,5,8-11,14-17H2,1-2H3,(H,28,34)(H,32,33).

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

2-[2-[[5-[3-[2-hydroxyethyl(methyl)azaniumyl]propoxy]-6-methoxy-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate has a molecular weight of 527.64 g/mol, XLogP of 0.12, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[5-[3-[2-hydroxyethyl(methyl)azaniumyl]propoxy]-6-methoxy-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate is sourced from PubChem (CID 148993435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).