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

C25H22N2O4S — CID 46890087

IUPAC2-[3-[1,1-dioxo-2-(2-phenylethyl)-3H-1,2-benzothiazol-3-yl]indol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C2c3ccccc3S(=O)(=O)N2CCc2ccccc2)c2ccccc21
InChIInChI=1S/C25H22N2O4S/c28-24(29)17-26-16-21(19-10-4-6-12-22(19)26)25-20-11-5-7-13-23(20)32(30,31)27(25)15-14-18-8-2-1-3-9-18/h1-13,16,25H,14-15,17H2,(H,28,29)
InChIKeyIMPLHMWUQFCIPF-UHFFFAOYSA-N
MW446.53 g/mol
LogP4.06
Rot. Bonds6

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

2-[3-[1,1-dioxo-2-(2-phenylethyl)-3H-1,2-benzothiazol-3-yl]indol-1-yl]acetic acid (PubChem CID 46890087) has the molecular formula C25H22N2O4S and a molecular weight of 446.53 g/mol. Its IUPAC name is 2-[3-[1,1-dioxo-2-(2-phenylethyl)-3H-1,2-benzothiazol-3-yl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[1,1-dioxo-2-(2-phenylethyl)-3H-1,2-benzothiazol-3-yl]indol-1-yl]acetic acid
PubChem CID46890087
Molecular FormulaC25H22N2O4S
Molecular Weight446.53 g/mol
Exact Mass446.13
IUPAC Name2-[3-[1,1-dioxo-2-(2-phenylethyl)-3H-1,2-benzothiazol-3-yl]indol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C2c3ccccc3S(=O)(=O)N2CCc2ccccc2)c2ccccc21
InChIInChI=1S/C25H22N2O4S/c28-24(29)17-26-16-21(19-10-4-6-12-22(19)26)25-20-11-5-7-13-23(20)32(30,31)27(25)15-14-18-8-2-1-3-9-18/h1-13,16,25H,14-15,17H2,(H,28,29)
InChIKeyIMPLHMWUQFCIPF-UHFFFAOYSA-N
XLogP4.06
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-[1,1-dioxo-2-(2-phenylethyl)-3H-1,2-benzothiazol-3-yl]indol-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

Related Compounds

Cay-10471
CID 11384493
[(3R)-3-{[(4-fluorophenyl)sulfonyl](methyl)amino}-1,2,3,4-tetrahydro-9H-carbazol-9-yl]acetic acid
CID 25817650
N-benzenesulfonylgramine antagonist, 8
CID 11723168
1-(4-Fluoro-benzenesulfonyl)-3-(1-methyl-pyrrolidin-3-yl)-1H-indole
CID 9924959
1-(4-Iodo-benzenesulfonyl)-3-(1-methyl-pyrrolidin-3-yl)-1H-indole
CID 10115854
4-[3-(1-Benzyl-pyrrolidin-3-yl)-indole-1-sulfonyl]-phenylamine
CID 10274389
[3-((R)-4-Fluoro-benzenesulfonylamino)-1,2,3,4-tetrahydro-carbazol-9-yl]-acetic acid
CID 11545850
(R)-3-(1-methyl-2-pyrrolidinylmethyl)-1-phenylsulfonylindole
CID 11624561
2-{3-[4-(1-Methyl-3-indolyl)-1,2,3,6-tetrahydro-1-pyridyl]propyl}naphtho[1,8-cd]isothiazole 1,1-dioxide
CID 15646698
2-[(8R)-8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indol-5-yl]acetic acid
CID 45270983
2-[3-[2-[Benzyl-(4-fluorophenyl)sulfonylamino]ethyl]indol-1-yl]acetic acid
CID 23661689
1-(benzenesulfonyl)-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indole;oxalic acid
CID 44397256

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1,1-dioxo-2-(2-phenylethyl)-3H-1,2-benzothiazol-3-yl]indol-1-yl]acetic acid?
The IUPAC name of 2-[3-[1,1-dioxo-2-(2-phenylethyl)-3H-1,2-benzothiazol-3-yl]indol-1-yl]acetic acid (CID 46890087) is 2-[3-[1,1-dioxo-2-(2-phenylethyl)-3H-1,2-benzothiazol-3-yl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[1,1-dioxo-2-(2-phenylethyl)-3H-1,2-benzothiazol-3-yl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[1,1-dioxo-2-(2-phenylethyl)-3H-1,2-benzothiazol-3-yl]indol-1-yl]acetic acid is O=C(O)Cn1cc(C2c3ccccc3S(=O)(=O)N2CCc2ccccc2)c2ccccc21.
What is the InChIKey of 2-[3-[1,1-dioxo-2-(2-phenylethyl)-3H-1,2-benzothiazol-3-yl]indol-1-yl]acetic acid?
The InChIKey is IMPLHMWUQFCIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4S/c28-24(29)17-26-16-21(19-10-4-6-12-22(19)26)25-20-11-5-7-13-23(20)32(30,31)27(25)15-14-18-8-2-1-3-9-18/h1-13,16,25H,14-15,17H2,(H,28,29).
What are the key properties of 2-[3-[1,1-dioxo-2-(2-phenylethyl)-3H-1,2-benzothiazol-3-yl]indol-1-yl]acetic acid?
2-[3-[1,1-dioxo-2-(2-phenylethyl)-3H-1,2-benzothiazol-3-yl]indol-1-yl]acetic acid has a molecular weight of 446.53 g/mol, XLogP of 4.06, 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]indol-1-yl]acetic acid is sourced from PubChem (CID 46890087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).