2-[3-(2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)-1H-indol-2-yl]acetic acid

C24H20N2O4S — CID 90956722

IUPAC2-[3-(2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)-1H-indol-2-yl]acetic acid
SMILESO=C(O)Cc1[nH]c2ccccc2c1C1c2ccccc2S(=O)(=O)N1Cc1ccccc1
InChIInChI=1S/C24H20N2O4S/c27-22(28)14-20-23(17-10-4-6-12-19(17)25-20)24-18-11-5-7-13-21(18)31(29,30)26(24)15-16-8-2-1-3-9-16/h1-13,24-25H,14-15H2,(H,27,28)
InChIKeyRMAKATPYXKRVII-UHFFFAOYSA-N
MW432.50 g/mol
LogP4.09
Rot. Bonds5

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

2-[3-(2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)-1H-indol-2-yl]acetic acid (PubChem CID 90956722) has the molecular formula C24H20N2O4S and a molecular weight of 432.50 g/mol. Its IUPAC name is 2-[3-(2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)-1H-indol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)-1H-indol-2-yl]acetic acid
PubChem CID90956722
Molecular FormulaC24H20N2O4S
Molecular Weight432.50 g/mol
Exact Mass432.11
IUPAC Name2-[3-(2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)-1H-indol-2-yl]acetic acid
SMILESO=C(O)Cc1[nH]c2ccccc2c1C1c2ccccc2S(=O)(=O)N1Cc1ccccc1
InChIInChI=1S/C24H20N2O4S/c27-22(28)14-20-23(17-10-4-6-12-19(17)25-20)24-18-11-5-7-13-21(18)31(29,30)26(24)15-16-8-2-1-3-9-16/h1-13,24-25H,14-15H2,(H,27,28)
InChIKeyRMAKATPYXKRVII-UHFFFAOYSA-N
XLogP4.09
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

2-[(3S)-1,1-dioxo-2-(pyridin-4-ylmethyl)-3H-1,2-benzothiazol-3-yl]acetic acid
CID 25011298
2-[3-[2-[[3-(4-fluorophenoxy)phenyl]methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]indol-1-yl]acetic acid
CID 59753820
2-(3-formyl-1H-indol-2-yl)acetic acid
CID 14636516
(3S)-2-benzyl-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one
CID 41031637
2-(2-iodo-1H-indol-3-yl)acetic acid
CID 22642492
2-[3-[1,1-dioxo-2-(2-phenylethyl)-3H-1,2-benzothiazol-3-yl]-5-methoxyindol-1-yl]acetic acid
CID 59753843
2-benzyl-3-(4-fluorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 3591975
9H-carbazole;2-(4-fluorophenyl)acetic acid
CID 175926186
2-[2-(4-chlorophenyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid
CID 59613842
2-(2-fluoro-1H-indol-3-yl)acetic acid
CID 22642493
2-(3,4-dichloro-1H-indol-2-yl)acetic acid
CID 67922081
2-(1-methyl-9H-carbazol-2-yl)acetic acid
CID 54249777

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)-1H-indol-2-yl]acetic acid?
The IUPAC name of 2-[3-(2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)-1H-indol-2-yl]acetic acid (CID 90956722) is 2-[3-(2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)-1H-indol-2-yl]acetic acid.
What is the SMILES notation for 2-[3-(2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)-1H-indol-2-yl]acetic acid?
The canonical SMILES for 2-[3-(2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)-1H-indol-2-yl]acetic acid is O=C(O)Cc1[nH]c2ccccc2c1C1c2ccccc2S(=O)(=O)N1Cc1ccccc1.
What is the InChIKey of 2-[3-(2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)-1H-indol-2-yl]acetic acid?
The InChIKey is RMAKATPYXKRVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O4S/c27-22(28)14-20-23(17-10-4-6-12-19(17)25-20)24-18-11-5-7-13-21(18)31(29,30)26(24)15-16-8-2-1-3-9-16/h1-13,24-25H,14-15H2,(H,27,28).
What are the key properties of 2-[3-(2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)-1H-indol-2-yl]acetic acid?
2-[3-(2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)-1H-indol-2-yl]acetic acid has a molecular weight of 432.50 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)-1H-indol-2-yl]acetic acid is sourced from PubChem (CID 90956722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).