6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid

C24H15N3O3S — CID 90644932

IUPAC6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(-c2ccc3cccc(C(=O)Nc4nc5ccccc5s4)c3c2)n1
InChIInChI=1S/C24H15N3O3S/c28-22(27-24-26-19-7-1-2-10-21(19)31-24)16-6-3-5-14-11-12-15(13-17(14)16)18-8-4-9-20(25-18)23(29)30/h1-13H,(H,29,30)(H,26,27,28)
InChIKeyRZHNXZRGVLZQDO-UHFFFAOYSA-N
MW425.47 g/mol
LogP5.46
Rot. Bonds4

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid (PubChem CID 90644932) has the molecular formula C24H15N3O3S and a molecular weight of 425.47 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid
PubChem CID90644932
Molecular FormulaC24H15N3O3S
Molecular Weight425.47 g/mol
Exact Mass425.08
IUPAC Name6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(-c2ccc3cccc(C(=O)Nc4nc5ccccc5s4)c3c2)n1
InChIInChI=1S/C24H15N3O3S/c28-22(27-24-26-19-7-1-2-10-21(19)31-24)16-6-3-5-14-11-12-15(13-17(14)16)18-8-4-9-20(25-18)23(29)30/h1-13H,(H,29,30)(H,26,27,28)
InChIKeyRZHNXZRGVLZQDO-UHFFFAOYSA-N
XLogP5.46
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.47
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid (CID 90644932) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid is O=C(O)c1cccc(-c2ccc3cccc(C(=O)Nc4nc5ccccc5s4)c3c2)n1.
What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid?
The InChIKey is RZHNXZRGVLZQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15N3O3S/c28-22(27-24-26-19-7-1-2-10-21(19)31-24)16-6-3-5-14-11-12-15(13-17(14)16)18-8-4-9-20(25-18)23(29)30/h1-13H,(H,29,30)(H,26,27,28).
What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid?
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid has a molecular weight of 425.47 g/mol, XLogP of 5.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 90644932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).