2-(2,1-benzothiazol-3-yl)-1,3-dihydroisoindole-5-carboxylic acid

C16H12N2O2S — CID 103997470

IUPAC2-(2,1-benzothiazol-3-yl)-1,3-dihydroisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CN(c1snc3ccccc13)C2
InChIInChI=1S/C16H12N2O2S/c19-16(20)10-5-6-11-8-18(9-12(11)7-10)15-13-3-1-2-4-14(13)17-21-15/h1-7H,8-9H2,(H,19,20)
InChIKeyKAKQCXAZJWPKDK-UHFFFAOYSA-N
MW296.35 g/mol
LogP3.51
Rot. Bonds2

About 2-(2,1-benzothiazol-3-yl)-1,3-dihydroisoindole-5-carboxylic acid

2-(2,1-benzothiazol-3-yl)-1,3-dihydroisoindole-5-carboxylic acid (PubChem CID 103997470) has the molecular formula C16H12N2O2S and a molecular weight of 296.35 g/mol. Its IUPAC name is 2-(2,1-benzothiazol-3-yl)-1,3-dihydroisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2,1-benzothiazol-3-yl)-1,3-dihydroisoindole-5-carboxylic acid
PubChem CID103997470
Molecular FormulaC16H12N2O2S
Molecular Weight296.35 g/mol
Exact Mass296.06
IUPAC Name2-(2,1-benzothiazol-3-yl)-1,3-dihydroisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CN(c1snc3ccccc13)C2
InChIInChI=1S/C16H12N2O2S/c19-16(20)10-5-6-11-8-18(9-12(11)7-10)15-13-3-1-2-4-14(13)17-21-15/h1-7H,8-9H2,(H,19,20)
InChIKeyKAKQCXAZJWPKDK-UHFFFAOYSA-N
XLogP3.51
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzothiazol-2-yl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103997543
3-(azepan-1-yl)-2,1-benzothiazole
CID 51133929
1-(2,1-benzothiazol-3-yl)-3-methylpiperidine-3-carboxylic acid
CID 66354635
3-(4-chloropiperidin-1-yl)-2,1-benzothiazole
CID 66356181
methyl 1-(2,1-benzothiazol-3-yl)piperidine-4-carboxylate
CID 63372924
1-(2,1-benzothiazol-3-yl)azepane-2-carboxylic acid
CID 66356548
2-(benzenesulfonyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 82177450
1-(2,1-benzothiazol-3-yl)-2-methylpyrrolidine-2-carboxylic acid
CID 66356337
2-pyrazolo[1,5-a]pyrazin-4-yl-1,3-dihydroisoindole-5-carboxylic acid
CID 104729800
2-(2-carboxyethyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 82163503
3-(2,1-benzothiazol-3-ylamino)benzoic acid
CID 66355903
2-[2-(azetidin-1-yl)-2-oxoethyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 113363743

Frequently Asked Questions

What is the IUPAC name of 2-(2,1-benzothiazol-3-yl)-1,3-dihydroisoindole-5-carboxylic acid?
The IUPAC name of 2-(2,1-benzothiazol-3-yl)-1,3-dihydroisoindole-5-carboxylic acid (CID 103997470) is 2-(2,1-benzothiazol-3-yl)-1,3-dihydroisoindole-5-carboxylic acid.
What is the SMILES notation for 2-(2,1-benzothiazol-3-yl)-1,3-dihydroisoindole-5-carboxylic acid?
The canonical SMILES for 2-(2,1-benzothiazol-3-yl)-1,3-dihydroisoindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)CN(c1snc3ccccc13)C2.
What is the InChIKey of 2-(2,1-benzothiazol-3-yl)-1,3-dihydroisoindole-5-carboxylic acid?
The InChIKey is KAKQCXAZJWPKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O2S/c19-16(20)10-5-6-11-8-18(9-12(11)7-10)15-13-3-1-2-4-14(13)17-21-15/h1-7H,8-9H2,(H,19,20).
What are the key properties of 2-(2,1-benzothiazol-3-yl)-1,3-dihydroisoindole-5-carboxylic acid?
2-(2,1-benzothiazol-3-yl)-1,3-dihydroisoindole-5-carboxylic acid has a molecular weight of 296.35 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,1-benzothiazol-3-yl)-1,3-dihydroisoindole-5-carboxylic acid is sourced from PubChem (CID 103997470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).