3-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid

C23H18N4O3S — CID 145416884

IUPAC3-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid
SMILESO=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1cccnc1C(=O)O)CC2
InChIInChI=1S/C23H18N4O3S/c28-21(26-23-25-17-7-1-2-9-19(17)31-23)15-6-3-5-14-10-12-27(13-16(14)15)18-8-4-11-24-20(18)22(29)30/h1-9,11H,10,12-13H2,(H,29,30)(H,25,26,28)
InChIKeyAKMAPEAWSLVPFJ-UHFFFAOYSA-N
MW430.49 g/mol
LogP4.20
Rot. Bonds4

About 3-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid

3-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid (PubChem CID 145416884) has the molecular formula C23H18N4O3S and a molecular weight of 430.49 g/mol. Its IUPAC name is 3-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid
PubChem CID145416884
Molecular FormulaC23H18N4O3S
Molecular Weight430.49 g/mol
Exact Mass430.11
IUPAC Name3-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid
SMILESO=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1cccnc1C(=O)O)CC2
InChIInChI=1S/C23H18N4O3S/c28-21(26-23-25-17-7-1-2-9-19(17)31-23)15-6-3-5-14-10-12-27(13-16(14)15)18-8-4-11-24-20(18)22(29)30/h1-9,11H,10,12-13H2,(H,29,30)(H,25,26,28)
InChIKeyAKMAPEAWSLVPFJ-UHFFFAOYSA-N
XLogP4.20
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid?
The IUPAC name of 3-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid (CID 145416884) is 3-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 3-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid is O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1cccnc1C(=O)O)CC2.
What is the InChIKey of 3-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid?
The InChIKey is AKMAPEAWSLVPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O3S/c28-21(26-23-25-17-7-1-2-9-19(17)31-23)15-6-3-5-14-10-12-27(13-16(14)15)18-8-4-11-24-20(18)22(29)30/h1-9,11H,10,12-13H2,(H,29,30)(H,25,26,28).
What are the key properties of 3-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid?
3-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid has a molecular weight of 430.49 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 145416884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).