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

C26H23FN2O4S — CID 11627082

IUPAC2-[3-[6-fluoro-1,1-dioxo-2-(2-phenylethyl)-3H-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid
SMILESCc1c(C2c3ccc(F)cc3S(=O)(=O)N2CCc2ccccc2)c2ccccc2n1CC(=O)O
InChIInChI=1S/C26H23FN2O4S/c1-17-25(20-9-5-6-10-22(20)28(17)16-24(30)31)26-21-12-11-19(27)15-23(21)34(32,33)29(26)14-13-18-7-3-2-4-8-18/h2-12,15,26H,13-14,16H2,1H3,(H,30,31)
InChIKeyINYQOLGUUDNFRD-UHFFFAOYSA-N
MW478.55 g/mol
LogP4.51
Rot. Bonds6

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

2-[3-[6-fluoro-1,1-dioxo-2-(2-phenylethyl)-3H-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid (PubChem CID 11627082) has the molecular formula C26H23FN2O4S and a molecular weight of 478.55 g/mol. Its IUPAC name is 2-[3-[6-fluoro-1,1-dioxo-2-(2-phenylethyl)-3H-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[6-fluoro-1,1-dioxo-2-(2-phenylethyl)-3H-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid
PubChem CID11627082
Molecular FormulaC26H23FN2O4S
Molecular Weight478.55 g/mol
Exact Mass478.14
IUPAC Name2-[3-[6-fluoro-1,1-dioxo-2-(2-phenylethyl)-3H-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid
SMILESCc1c(C2c3ccc(F)cc3S(=O)(=O)N2CCc2ccccc2)c2ccccc2n1CC(=O)O
InChIInChI=1S/C26H23FN2O4S/c1-17-25(20-9-5-6-10-22(20)28(17)16-24(30)31)26-21-12-11-19(27)15-23(21)34(32,33)29(26)14-13-18-7-3-2-4-8-18/h2-12,15,26H,13-14,16H2,1H3,(H,30,31)
InChIKeyINYQOLGUUDNFRD-UHFFFAOYSA-N
XLogP4.51
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 54.51
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-[6-fluoro-1,1-dioxo-2-(2-phenylethyl)-3H-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid?
The IUPAC name of 2-[3-[6-fluoro-1,1-dioxo-2-(2-phenylethyl)-3H-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid (CID 11627082) is 2-[3-[6-fluoro-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-[6-fluoro-1,1-dioxo-2-(2-phenylethyl)-3H-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[6-fluoro-1,1-dioxo-2-(2-phenylethyl)-3H-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid is Cc1c(C2c3ccc(F)cc3S(=O)(=O)N2CCc2ccccc2)c2ccccc2n1CC(=O)O.
What is the InChIKey of 2-[3-[6-fluoro-1,1-dioxo-2-(2-phenylethyl)-3H-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid?
The InChIKey is INYQOLGUUDNFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O4S/c1-17-25(20-9-5-6-10-22(20)28(17)16-24(30)31)26-21-12-11-19(27)15-23(21)34(32,33)29(26)14-13-18-7-3-2-4-8-18/h2-12,15,26H,13-14,16H2,1H3,(H,30,31).
What are the key properties of 2-[3-[6-fluoro-1,1-dioxo-2-(2-phenylethyl)-3H-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid?
2-[3-[6-fluoro-1,1-dioxo-2-(2-phenylethyl)-3H-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid has a molecular weight of 478.55 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-fluoro-1,1-dioxo-2-(2-phenylethyl)-3H-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid is sourced from PubChem (CID 11627082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).