2-[2-[[5-[2-(methylamino)ethyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid

C₂₃H₂₅N₃O₃S — CID 142433161

About 2-[2-[[5-[2-(methylamino)ethyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid

2-[2-[[5-[2-(methylamino)ethyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid (PubChem CID 142433161) has the molecular formula C₂₃H₂₅N₃O₃S and a molecular weight of 423.54 g/mol. Its IUPAC name is 2-[2-[[5-[2-(methylamino)ethyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[5-[2-(methylamino)ethyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
• PubChem CID: 142433161
• Molecular Formula: C₂₃H₂₅N₃O₃S
• Molecular Weight: 423.54 g/mol
• Exact Mass: 423.16
• IUPAC Name: 2-[2-[[5-[2-(methylamino)ethyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
• SMILES: CNCCc1ccc2sc(CNC(=O)C3(CC(=O)O)Cc4ccccc4C3)nc2c1
• InChI: InChI=1S/C23H25N3O3S/c1-24-9-8-15-6-7-19-18(10-15)26-20(30-19)14-25-22(29)23(13-21(27)28)11-16-4-2-3-5-17(16)12-23/h2-7,10,24H,8-9,11-14H2,1H3,(H,25,29)(H,27,28)
• InChIKey: RQQPIKFUHKMBHX-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 91.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.54
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-[2-(methylamino)ethyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid?

The IUPAC name of 2-[2-[[5-[2-(methylamino)ethyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid (CID 142433161) is 2-[2-[[5-[2-(methylamino)ethyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid.

What is the SMILES notation for 2-[2-[[5-[2-(methylamino)ethyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid?

The canonical SMILES for 2-[2-[[5-[2-(methylamino)ethyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid is CNCCc1ccc2sc(CNC(=O)C3(CC(=O)O)Cc4ccccc4C3)nc2c1.

What is the InChIKey of 2-[2-[[5-[2-(methylamino)ethyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid?

The InChIKey is RQQPIKFUHKMBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-24-9-8-15-6-7-19-18(10-15)26-20(30-19)14-25-22(29)23(13-21(27)28)11-16-4-2-3-5-17(16)12-23/h2-7,10,24H,8-9,11-14H2,1H3,(H,25,29)(H,27,28).

What are the key properties of 2-[2-[[5-[2-(methylamino)ethyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid?

2-[2-[[5-[2-(methylamino)ethyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid has a molecular weight of 423.54 g/mol, XLogP of 2.93, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[5-[2-(methylamino)ethyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid is sourced from PubChem (CID 142433161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142433161 — identifiers, structure, computed properties (public domain)

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