6-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]-1-methylindole-2-carboxylic acid

C20H19N3O3S — CID 54583568

IUPAC6-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]-1-methylindole-2-carboxylic acid
SMILESCN(CCOc1ccc2cc(C(=O)O)n(C)c2c1)c1nc2ccccc2s1
InChIInChI=1S/C20H19N3O3S/c1-22(20-21-15-5-3-4-6-18(15)27-20)9-10-26-14-8-7-13-11-17(19(24)25)23(2)16(13)12-14/h3-8,11-12H,9-10H2,1-2H3,(H,24,25)
InChIKeyQBMUMPQHSKKGNP-UHFFFAOYSA-N
MW381.46 g/mol
LogP4.00
Rot. Bonds6

About 6-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]-1-methylindole-2-carboxylic acid

6-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]-1-methylindole-2-carboxylic acid (PubChem CID 54583568) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is 6-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]-1-methylindole-2-carboxylic acid
PubChem CID54583568
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Name6-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]-1-methylindole-2-carboxylic acid
SMILESCN(CCOc1ccc2cc(C(=O)O)n(C)c2c1)c1nc2ccccc2s1
InChIInChI=1S/C20H19N3O3S/c1-22(20-21-15-5-3-4-6-18(15)27-20)9-10-26-14-8-7-13-11-17(19(24)25)23(2)16(13)12-14/h3-8,11-12H,9-10H2,1-2H3,(H,24,25)
InChIKeyQBMUMPQHSKKGNP-UHFFFAOYSA-N
XLogP4.00
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]-1-methylindole-2-carboxylic acid?
The IUPAC name of 6-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]-1-methylindole-2-carboxylic acid (CID 54583568) is 6-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]-1-methylindole-2-carboxylic acid.
What is the SMILES notation for 6-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]-1-methylindole-2-carboxylic acid?
The canonical SMILES for 6-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]-1-methylindole-2-carboxylic acid is CN(CCOc1ccc2cc(C(=O)O)n(C)c2c1)c1nc2ccccc2s1.
What is the InChIKey of 6-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]-1-methylindole-2-carboxylic acid?
The InChIKey is QBMUMPQHSKKGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-22(20-21-15-5-3-4-6-18(15)27-20)9-10-26-14-8-7-13-11-17(19(24)25)23(2)16(13)12-14/h3-8,11-12H,9-10H2,1-2H3,(H,24,25).
What are the key properties of 6-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]-1-methylindole-2-carboxylic acid?
6-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]-1-methylindole-2-carboxylic acid has a molecular weight of 381.46 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 54583568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).