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

C26H23FN2O4S — CID 59753823

IUPAC2-[3-[2-[(3-fluorophenyl)methyl]-3-methyl-1,1-dioxo-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid
SMILESCc1c(C2(C)c3ccccc3S(=O)(=O)N2Cc2cccc(F)c2)c2ccccc2n1CC(=O)O
InChIInChI=1S/C26H23FN2O4S/c1-17-25(20-10-3-5-12-22(20)28(17)16-24(30)31)26(2)21-11-4-6-13-23(21)34(32,33)29(26)15-18-8-7-9-19(27)14-18/h3-14H,15-16H2,1-2H3,(H,30,31)
InChIKeyKIAPYOVLOGEZBP-UHFFFAOYSA-N
MW478.55 g/mol
LogP4.64
Rot. Bonds5

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

2-[3-[2-[(3-fluorophenyl)methyl]-3-methyl-1,1-dioxo-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid (PubChem CID 59753823) has the molecular formula C26H23FN2O4S and a molecular weight of 478.55 g/mol. Its IUPAC name is 2-[3-[2-[(3-fluorophenyl)methyl]-3-methyl-1,1-dioxo-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[(3-fluorophenyl)methyl]-3-methyl-1,1-dioxo-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid
PubChem CID59753823
Molecular FormulaC26H23FN2O4S
Molecular Weight478.55 g/mol
Exact Mass478.14
IUPAC Name2-[3-[2-[(3-fluorophenyl)methyl]-3-methyl-1,1-dioxo-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid
SMILESCc1c(C2(C)c3ccccc3S(=O)(=O)N2Cc2cccc(F)c2)c2ccccc2n1CC(=O)O
InChIInChI=1S/C26H23FN2O4S/c1-17-25(20-10-3-5-12-22(20)28(17)16-24(30)31)26(2)21-11-4-6-13-23(21)34(32,33)29(26)15-18-8-7-9-19(27)14-18/h3-14H,15-16H2,1-2H3,(H,30,31)
InChIKeyKIAPYOVLOGEZBP-UHFFFAOYSA-N
XLogP4.64
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(3-fluorophenyl)methyl]-3-methyl-1,1-dioxo-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid?
The IUPAC name of 2-[3-[2-[(3-fluorophenyl)methyl]-3-methyl-1,1-dioxo-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid (CID 59753823) is 2-[3-[2-[(3-fluorophenyl)methyl]-3-methyl-1,1-dioxo-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[2-[(3-fluorophenyl)methyl]-3-methyl-1,1-dioxo-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[2-[(3-fluorophenyl)methyl]-3-methyl-1,1-dioxo-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid is Cc1c(C2(C)c3ccccc3S(=O)(=O)N2Cc2cccc(F)c2)c2ccccc2n1CC(=O)O.
What is the InChIKey of 2-[3-[2-[(3-fluorophenyl)methyl]-3-methyl-1,1-dioxo-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid?
The InChIKey is KIAPYOVLOGEZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O4S/c1-17-25(20-10-3-5-12-22(20)28(17)16-24(30)31)26(2)21-11-4-6-13-23(21)34(32,33)29(26)15-18-8-7-9-19(27)14-18/h3-14H,15-16H2,1-2H3,(H,30,31).
What are the key properties of 2-[3-[2-[(3-fluorophenyl)methyl]-3-methyl-1,1-dioxo-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid?
2-[3-[2-[(3-fluorophenyl)methyl]-3-methyl-1,1-dioxo-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid has a molecular weight of 478.55 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[(3-fluorophenyl)methyl]-3-methyl-1,1-dioxo-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid is sourced from PubChem (CID 59753823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).