2-[2-[3-[6-methoxy-5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]propanoyl]-1,3-dihydroinden-2-yl]acetic acid

C28H31N3O5S — CID 164964119

About 2-[2-[3-[6-methoxy-5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]propanoyl]-1,3-dihydroinden-2-yl]acetic acid

2-[2-[3-[6-methoxy-5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]propanoyl]-1,3-dihydroinden-2-yl]acetic acid (PubChem CID 164964119) has the molecular formula C28H31N3O5S and a molecular weight of 521.64 g/mol. Its IUPAC name is 2-[2-[3-[6-methoxy-5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]propanoyl]-1,3-dihydroinden-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[3-[6-methoxy-5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]propanoyl]-1,3-dihydroinden-2-yl]acetic acid
• PubChem CID: 164964119
• Molecular Formula: C28H31N3O5S
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.20
• IUPAC Name: 2-[2-[3-[6-methoxy-5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]propanoyl]-1,3-dihydroinden-2-yl]acetic acid
• SMILES: COc1cc2sc(CCC(=O)C3(CC(=O)O)Cc4ccccc4C3)nc2cc1C(=O)N1CCN(C)CC1
• InChI: InChI=1S/C28H31N3O5S/c1-30-9-11-31(12-10-30)27(35)20-13-21-23(14-22(20)36-2)37-25(29-21)8-7-24(32)28(17-26(33)34)15-18-5-3-4-6-19(18)16-28/h3-6,13-14H,7-12,15-17H2,1-2H3,(H,33,34)
• InChIKey: CFXGSWHBDGHFNS-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 100.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[6-methoxy-5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]propanoyl]-1,3-dihydroinden-2-yl]acetic acid?

The IUPAC name of 2-[2-[3-[6-methoxy-5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]propanoyl]-1,3-dihydroinden-2-yl]acetic acid (CID 164964119) is 2-[2-[3-[6-methoxy-5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]propanoyl]-1,3-dihydroinden-2-yl]acetic acid.

What is the SMILES notation for 2-[2-[3-[6-methoxy-5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]propanoyl]-1,3-dihydroinden-2-yl]acetic acid?

The canonical SMILES for 2-[2-[3-[6-methoxy-5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]propanoyl]-1,3-dihydroinden-2-yl]acetic acid is COc1cc2sc(CCC(=O)C3(CC(=O)O)Cc4ccccc4C3)nc2cc1C(=O)N1CCN(C)CC1.

What is the InChIKey of 2-[2-[3-[6-methoxy-5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]propanoyl]-1,3-dihydroinden-2-yl]acetic acid?

The InChIKey is CFXGSWHBDGHFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5S/c1-30-9-11-31(12-10-30)27(35)20-13-21-23(14-22(20)36-2)37-25(29-21)8-7-24(32)28(17-26(33)34)15-18-5-3-4-6-19(18)16-28/h3-6,13-14H,7-12,15-17H2,1-2H3,(H,33,34).

What are the key properties of 2-[2-[3-[6-methoxy-5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]propanoyl]-1,3-dihydroinden-2-yl]acetic acid?

2-[2-[3-[6-methoxy-5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]propanoyl]-1,3-dihydroinden-2-yl]acetic acid has a molecular weight of 521.64 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[6-methoxy-5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]propanoyl]-1,3-dihydroinden-2-yl]acetic acid is sourced from PubChem (CID 164964119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).