2-[3-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylindol-1-yl]acetic acid

C18H13FN2O2S — CID 54160910

IUPAC2-[3-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylindol-1-yl]acetic acid
SMILESCc1c(-c2nc3c(F)cccc3s2)c2ccccc2n1CC(=O)O
InChIInChI=1S/C18H13FN2O2S/c1-10-16(18-20-17-12(19)6-4-8-14(17)24-18)11-5-2-3-7-13(11)21(10)9-15(22)23/h2-8H,9H2,1H3,(H,22,23)
InChIKeyOOIGFBKZBRJGDJ-UHFFFAOYSA-N
MW340.38 g/mol
LogP4.45
Rot. Bonds3

About 2-[3-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylindol-1-yl]acetic acid

2-[3-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylindol-1-yl]acetic acid (PubChem CID 54160910) has the molecular formula C18H13FN2O2S and a molecular weight of 340.38 g/mol. Its IUPAC name is 2-[3-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylindol-1-yl]acetic acid
PubChem CID54160910
Molecular FormulaC18H13FN2O2S
Molecular Weight340.38 g/mol
Exact Mass340.07
IUPAC Name2-[3-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylindol-1-yl]acetic acid
SMILESCc1c(-c2nc3c(F)cccc3s2)c2ccccc2n1CC(=O)O
InChIInChI=1S/C18H13FN2O2S/c1-10-16(18-20-17-12(19)6-4-8-14(17)24-18)11-5-2-3-7-13(11)21(10)9-15(22)23/h2-8H,9H2,1H3,(H,22,23)
InChIKeyOOIGFBKZBRJGDJ-UHFFFAOYSA-N
XLogP4.45
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-methyl-5-phenyl-3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)indol-1-yl]acetic acid
CID 54004746
2-[3-(8-fluoroquinolin-2-yl)-2,5-dimethylindol-1-yl]acetic acid
CID 66652240
2-[3-(1,2-benzothiazol-3-yl)-2,4-dimethylindol-1-yl]acetic acid
CID 10449673
2-[2-(1-ethyl-2-methylindol-3-yl)-1,3-thiazol-4-yl]acetic acid
CID 22689380
acetic acid;2-[2-methyl-3-(3-nitrophenyl)indol-1-yl]acetic acid
CID 70182591
2-(2,5-dimethyl-3-quinolin-4-ylindol-1-yl)acetic acid
CID 10065219
2-(2-methyl-3-sulfamoylindol-1-yl)acetic acid
CID 82696049
2-[3-(2-aminoacetyl)-2-methylindol-1-yl]acetic acid
CID 170858001
2-[(4-fluoro-1,3-benzothiazol-2-yl)amino]acetic acid
CID 82192868
1-(carboxymethyl)-3-(4-chlorophenyl)-2-methylindole-5-carboxylic acid
CID 174484175
2-(7-fluoro-2-oxo-1,3-benzothiazol-3-yl)acetic acid
CID 167846140
2-[5-chloro-3-[3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetic acid
CID 52918675

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylindol-1-yl]acetic acid?
The IUPAC name of 2-[3-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylindol-1-yl]acetic acid (CID 54160910) is 2-[3-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylindol-1-yl]acetic acid is Cc1c(-c2nc3c(F)cccc3s2)c2ccccc2n1CC(=O)O.
What is the InChIKey of 2-[3-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylindol-1-yl]acetic acid?
The InChIKey is OOIGFBKZBRJGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2O2S/c1-10-16(18-20-17-12(19)6-4-8-14(17)24-18)11-5-2-3-7-13(11)21(10)9-15(22)23/h2-8H,9H2,1H3,(H,22,23).
What are the key properties of 2-[3-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylindol-1-yl]acetic acid?
2-[3-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylindol-1-yl]acetic acid has a molecular weight of 340.38 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylindol-1-yl]acetic acid is sourced from PubChem (CID 54160910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).