2-[3-[6-fluoro-2-[(3-fluorophenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid

C25H20F2N2O4S — CID 59753830

IUPAC2-[3-[6-fluoro-2-[(3-fluorophenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid
SMILESCc1c(C2c3ccc(F)cc3S(=O)(=O)N2Cc2cccc(F)c2)c2ccccc2n1CC(=O)O
InChIInChI=1S/C25H20F2N2O4S/c1-15-24(19-7-2-3-8-21(19)28(15)14-23(30)31)25-20-10-9-18(27)12-22(20)34(32,33)29(25)13-16-5-4-6-17(26)11-16/h2-12,25H,13-14H2,1H3,(H,30,31)
InChIKeyLTDKYGZNIVRRSM-UHFFFAOYSA-N
MW482.51 g/mol
LogP4.61
Rot. Bonds5

About 2-[3-[6-fluoro-2-[(3-fluorophenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid

2-[3-[6-fluoro-2-[(3-fluorophenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid (PubChem CID 59753830) has the molecular formula C25H20F2N2O4S and a molecular weight of 482.51 g/mol. Its IUPAC name is 2-[3-[6-fluoro-2-[(3-fluorophenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[6-fluoro-2-[(3-fluorophenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid
PubChem CID59753830
Molecular FormulaC25H20F2N2O4S
Molecular Weight482.51 g/mol
Exact Mass482.11
IUPAC Name2-[3-[6-fluoro-2-[(3-fluorophenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid
SMILESCc1c(C2c3ccc(F)cc3S(=O)(=O)N2Cc2cccc(F)c2)c2ccccc2n1CC(=O)O
InChIInChI=1S/C25H20F2N2O4S/c1-15-24(19-7-2-3-8-21(19)28(15)14-23(30)31)25-20-10-9-18(27)12-22(20)34(32,33)29(25)13-16-5-4-6-17(26)11-16/h2-12,25H,13-14H2,1H3,(H,30,31)
InChIKeyLTDKYGZNIVRRSM-UHFFFAOYSA-N
XLogP4.61
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 54.61
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-[6-fluoro-2-[(3-fluorophenyl)methyl]-1,1-dioxo-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-[6-fluoro-2-[(3-fluorophenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid?
The IUPAC name of 2-[3-[6-fluoro-2-[(3-fluorophenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid (CID 59753830) is 2-[3-[6-fluoro-2-[(3-fluorophenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[6-fluoro-2-[(3-fluorophenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[6-fluoro-2-[(3-fluorophenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid is Cc1c(C2c3ccc(F)cc3S(=O)(=O)N2Cc2cccc(F)c2)c2ccccc2n1CC(=O)O.
What is the InChIKey of 2-[3-[6-fluoro-2-[(3-fluorophenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid?
The InChIKey is LTDKYGZNIVRRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N2O4S/c1-15-24(19-7-2-3-8-21(19)28(15)14-23(30)31)25-20-10-9-18(27)12-22(20)34(32,33)29(25)13-16-5-4-6-17(26)11-16/h2-12,25H,13-14H2,1H3,(H,30,31).
What are the key properties of 2-[3-[6-fluoro-2-[(3-fluorophenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid?
2-[3-[6-fluoro-2-[(3-fluorophenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid has a molecular weight of 482.51 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-fluoro-2-[(3-fluorophenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid is sourced from PubChem (CID 59753830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).