2-[2-[[6-[3-(dimethylamino)cyclobutyl]oxy-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid

C26H29N3O4S — CID 135336782

About 2-[2-[[6-[3-(dimethylamino)cyclobutyl]oxy-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid

2-[2-[[6-[3-(dimethylamino)cyclobutyl]oxy-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid (PubChem CID 135336782) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is 2-[2-[[6-[3-(dimethylamino)cyclobutyl]oxy-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[6-[3-(dimethylamino)cyclobutyl]oxy-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
• PubChem CID: 135336782
• Molecular Formula: C26H29N3O4S
• Molecular Weight: 479.60 g/mol
• Exact Mass: 479.19
• IUPAC Name: 2-[2-[[6-[3-(dimethylamino)cyclobutyl]oxy-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
• SMILES: CN(C(=O)C1(CC(=O)O)Cc2ccccc2C1)c1nc2ccc(OC3CC(N(C)C)C3)cc2s1
• InChI: InChI=1S/C26H29N3O4S/c1-28(2)18-10-20(11-18)33-19-8-9-21-22(12-19)34-25(27-21)29(3)24(32)26(15-23(30)31)13-16-6-4-5-7-17(16)14-26/h4-9,12,18,20H,10-11,13-15H2,1-3H3,(H,30,31)
• InChIKey: GULZRHJRDFTWQM-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 82.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.60
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[6-[3-(dimethylamino)cyclobutyl]oxy-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid?

The IUPAC name of 2-[2-[[6-[3-(dimethylamino)cyclobutyl]oxy-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid (CID 135336782) is 2-[2-[[6-[3-(dimethylamino)cyclobutyl]oxy-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid.

What is the SMILES notation for 2-[2-[[6-[3-(dimethylamino)cyclobutyl]oxy-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid?

The canonical SMILES for 2-[2-[[6-[3-(dimethylamino)cyclobutyl]oxy-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid is CN(C(=O)C1(CC(=O)O)Cc2ccccc2C1)c1nc2ccc(OC3CC(N(C)C)C3)cc2s1.

What is the InChIKey of 2-[2-[[6-[3-(dimethylamino)cyclobutyl]oxy-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid?

The InChIKey is GULZRHJRDFTWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4S/c1-28(2)18-10-20(11-18)33-19-8-9-21-22(12-19)34-25(27-21)29(3)24(32)26(15-23(30)31)13-16-6-4-5-7-17(16)14-26/h4-9,12,18,20H,10-11,13-15H2,1-3H3,(H,30,31).

What are the key properties of 2-[2-[[6-[3-(dimethylamino)cyclobutyl]oxy-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid?

2-[2-[[6-[3-(dimethylamino)cyclobutyl]oxy-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid has a molecular weight of 479.60 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[6-[3-(dimethylamino)cyclobutyl]oxy-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid is sourced from PubChem (CID 135336782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).