2-[3-[1,1-dioxo-2-(2-phenylethyl)-3H-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid

C26H24N2O4S — CID 46890178

IUPAC2-[3-[1,1-dioxo-2-(2-phenylethyl)-3H-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid
SMILESCc1c(C2c3ccccc3S(=O)(=O)N2CCc2ccccc2)c2ccccc2n1CC(=O)O
InChIInChI=1S/C26H24N2O4S/c1-18-25(20-11-5-7-13-22(20)27(18)17-24(29)30)26-21-12-6-8-14-23(21)33(31,32)28(26)16-15-19-9-3-2-4-10-19/h2-14,26H,15-17H2,1H3,(H,29,30)
InChIKeyAWRPFVAKSARDKW-UHFFFAOYSA-N
MW460.56 g/mol
LogP4.37
Rot. Bonds6

About 2-[3-[1,1-dioxo-2-(2-phenylethyl)-3H-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid

2-[3-[1,1-dioxo-2-(2-phenylethyl)-3H-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid (PubChem CID 46890178) has the molecular formula C26H24N2O4S and a molecular weight of 460.56 g/mol. Its IUPAC name is 2-[3-[1,1-dioxo-2-(2-phenylethyl)-3H-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[1,1-dioxo-2-(2-phenylethyl)-3H-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid
PubChem CID46890178
Molecular FormulaC26H24N2O4S
Molecular Weight460.56 g/mol
Exact Mass460.15
IUPAC Name2-[3-[1,1-dioxo-2-(2-phenylethyl)-3H-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid
SMILESCc1c(C2c3ccccc3S(=O)(=O)N2CCc2ccccc2)c2ccccc2n1CC(=O)O
InChIInChI=1S/C26H24N2O4S/c1-18-25(20-11-5-7-13-22(20)27(18)17-24(29)30)26-21-12-6-8-14-23(21)33(31,32)28(26)16-15-19-9-3-2-4-10-19/h2-14,26H,15-17H2,1H3,(H,29,30)
InChIKeyAWRPFVAKSARDKW-UHFFFAOYSA-N
XLogP4.37
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 2-[3-[1,1-dioxo-2-(2-phenylethyl)-3H-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1,1-dioxo-2-(2-phenylethyl)-3H-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid?
The IUPAC name of 2-[3-[1,1-dioxo-2-(2-phenylethyl)-3H-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid (CID 46890178) is 2-[3-[1,1-dioxo-2-(2-phenylethyl)-3H-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[1,1-dioxo-2-(2-phenylethyl)-3H-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[1,1-dioxo-2-(2-phenylethyl)-3H-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid is Cc1c(C2c3ccccc3S(=O)(=O)N2CCc2ccccc2)c2ccccc2n1CC(=O)O.
What is the InChIKey of 2-[3-[1,1-dioxo-2-(2-phenylethyl)-3H-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid?
The InChIKey is AWRPFVAKSARDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O4S/c1-18-25(20-11-5-7-13-22(20)27(18)17-24(29)30)26-21-12-6-8-14-23(21)33(31,32)28(26)16-15-19-9-3-2-4-10-19/h2-14,26H,15-17H2,1H3,(H,29,30).
What are the key properties of 2-[3-[1,1-dioxo-2-(2-phenylethyl)-3H-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid?
2-[3-[1,1-dioxo-2-(2-phenylethyl)-3H-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid has a molecular weight of 460.56 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1,1-dioxo-2-(2-phenylethyl)-3H-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid is sourced from PubChem (CID 46890178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).