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

C24H20N2O4S — CID 46890135

IUPAC2-[3-(1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl)-2-methylindol-1-yl]acetic acid
SMILESCc1c(C2c3ccccc3S(=O)(=O)N2c2ccccc2)c2ccccc2n1CC(=O)O
InChIInChI=1S/C24H20N2O4S/c1-16-23(18-11-5-7-13-20(18)25(16)15-22(27)28)24-19-12-6-8-14-21(19)31(29,30)26(24)17-9-3-2-4-10-17/h2-14,24H,15H2,1H3,(H,27,28)
InChIKeyJAXQBYVUYXMAES-UHFFFAOYSA-N
MW432.50 g/mol
LogP4.33
Rot. Bonds4

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

2-[3-(1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl)-2-methylindol-1-yl]acetic acid (PubChem CID 46890135) has the molecular formula C24H20N2O4S and a molecular weight of 432.50 g/mol. Its IUPAC name is 2-[3-(1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl)-2-methylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl)-2-methylindol-1-yl]acetic acid
PubChem CID46890135
Molecular FormulaC24H20N2O4S
Molecular Weight432.50 g/mol
Exact Mass432.11
IUPAC Name2-[3-(1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl)-2-methylindol-1-yl]acetic acid
SMILESCc1c(C2c3ccccc3S(=O)(=O)N2c2ccccc2)c2ccccc2n1CC(=O)O
InChIInChI=1S/C24H20N2O4S/c1-16-23(18-11-5-7-13-20(18)25(16)15-22(27)28)24-19-12-6-8-14-21(19)31(29,30)26(24)17-9-3-2-4-10-17/h2-14,24H,15H2,1H3,(H,27,28)
InChIKeyJAXQBYVUYXMAES-UHFFFAOYSA-N
XLogP4.33
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl)-2-methylindol-1-yl]acetic acid?
The IUPAC name of 2-[3-(1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl)-2-methylindol-1-yl]acetic acid (CID 46890135) is 2-[3-(1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl)-2-methylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl)-2-methylindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl)-2-methylindol-1-yl]acetic acid is Cc1c(C2c3ccccc3S(=O)(=O)N2c2ccccc2)c2ccccc2n1CC(=O)O.
What is the InChIKey of 2-[3-(1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl)-2-methylindol-1-yl]acetic acid?
The InChIKey is JAXQBYVUYXMAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O4S/c1-16-23(18-11-5-7-13-20(18)25(16)15-22(27)28)24-19-12-6-8-14-21(19)31(29,30)26(24)17-9-3-2-4-10-17/h2-14,24H,15H2,1H3,(H,27,28).
What are the key properties of 2-[3-(1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl)-2-methylindol-1-yl]acetic acid?
2-[3-(1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl)-2-methylindol-1-yl]acetic acid has a molecular weight of 432.50 g/mol, XLogP of 4.33, 4 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-phenyl-3H-1,2-benzothiazol-3-yl)-2-methylindol-1-yl]acetic acid is sourced from PubChem (CID 46890135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).