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

C19H16N2O2S — CID 10449673

IUPAC2-[3-(1,2-benzothiazol-3-yl)-2,4-dimethylindol-1-yl]acetic acid
SMILESCc1cccc2c1c(-c1nsc3ccccc13)c(C)n2CC(=O)O
InChIInChI=1S/C19H16N2O2S/c1-11-6-5-8-14-17(11)18(12(2)21(14)10-16(22)23)19-13-7-3-4-9-15(13)24-20-19/h3-9H,10H2,1-2H3,(H,22,23)
InChIKeyFRPIEHMRYHVOSJ-UHFFFAOYSA-N
MW336.42 g/mol
LogP4.62
Rot. Bonds3

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

2-[3-(1,2-benzothiazol-3-yl)-2,4-dimethylindol-1-yl]acetic acid (PubChem CID 10449673) has the molecular formula C19H16N2O2S and a molecular weight of 336.42 g/mol. Its IUPAC name is 2-[3-(1,2-benzothiazol-3-yl)-2,4-dimethylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(1,2-benzothiazol-3-yl)-2,4-dimethylindol-1-yl]acetic acid
PubChem CID10449673
Molecular FormulaC19H16N2O2S
Molecular Weight336.42 g/mol
Exact Mass336.09
IUPAC Name2-[3-(1,2-benzothiazol-3-yl)-2,4-dimethylindol-1-yl]acetic acid
SMILESCc1cccc2c1c(-c1nsc3ccccc13)c(C)n2CC(=O)O
InChIInChI=1S/C19H16N2O2S/c1-11-6-5-8-14-17(11)18(12(2)21(14)10-16(22)23)19-13-7-3-4-9-15(13)24-20-19/h3-9H,10H2,1-2H3,(H,22,23)
InChIKeyFRPIEHMRYHVOSJ-UHFFFAOYSA-N
XLogP4.62
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,2-benzothiazol-3-yl)-2,4-dimethylindol-1-yl]acetic acid?
The IUPAC name of 2-[3-(1,2-benzothiazol-3-yl)-2,4-dimethylindol-1-yl]acetic acid (CID 10449673) is 2-[3-(1,2-benzothiazol-3-yl)-2,4-dimethylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(1,2-benzothiazol-3-yl)-2,4-dimethylindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(1,2-benzothiazol-3-yl)-2,4-dimethylindol-1-yl]acetic acid is Cc1cccc2c1c(-c1nsc3ccccc13)c(C)n2CC(=O)O.
What is the InChIKey of 2-[3-(1,2-benzothiazol-3-yl)-2,4-dimethylindol-1-yl]acetic acid?
The InChIKey is FRPIEHMRYHVOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O2S/c1-11-6-5-8-14-17(11)18(12(2)21(14)10-16(22)23)19-13-7-3-4-9-15(13)24-20-19/h3-9H,10H2,1-2H3,(H,22,23).
What are the key properties of 2-[3-(1,2-benzothiazol-3-yl)-2,4-dimethylindol-1-yl]acetic acid?
2-[3-(1,2-benzothiazol-3-yl)-2,4-dimethylindol-1-yl]acetic acid has a molecular weight of 336.42 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,2-benzothiazol-3-yl)-2,4-dimethylindol-1-yl]acetic acid is sourced from PubChem (CID 10449673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).