6-[3-(1,3-benzothiazol-2-ylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxylic acid

C21H13N5O3S — CID 90644935

IUPAC6-[3-(1,3-benzothiazol-2-ylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(-c2ccc3ncc(C(=O)Nc4nc5ccccc5s4)n3c2)n1
InChIInChI=1S/C21H13N5O3S/c27-19(25-21-24-14-4-1-2-7-17(14)30-21)16-10-22-18-9-8-12(11-26(16)18)13-5-3-6-15(23-13)20(28)29/h1-11H,(H,28,29)(H,24,25,27)
InChIKeyFDVHXKFUFLDKAR-UHFFFAOYSA-N
MW415.43 g/mol
LogP3.96
Rot. Bonds4

About 6-[3-(1,3-benzothiazol-2-ylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxylic acid

6-[3-(1,3-benzothiazol-2-ylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxylic acid (PubChem CID 90644935) has the molecular formula C21H13N5O3S and a molecular weight of 415.43 g/mol. Its IUPAC name is 6-[3-(1,3-benzothiazol-2-ylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[3-(1,3-benzothiazol-2-ylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxylic acid
PubChem CID90644935
Molecular FormulaC21H13N5O3S
Molecular Weight415.43 g/mol
Exact Mass415.07
IUPAC Name6-[3-(1,3-benzothiazol-2-ylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(-c2ccc3ncc(C(=O)Nc4nc5ccccc5s4)n3c2)n1
InChIInChI=1S/C21H13N5O3S/c27-19(25-21-24-14-4-1-2-7-17(14)30-21)16-10-22-18-9-8-12(11-26(16)18)13-5-3-6-15(23-13)20(28)29/h1-11H,(H,28,29)(H,24,25,27)
InChIKeyFDVHXKFUFLDKAR-UHFFFAOYSA-N
XLogP3.96
TPSA109.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(1,3-benzothiazol-2-ylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[3-(1,3-benzothiazol-2-ylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxylic acid (CID 90644935) is 6-[3-(1,3-benzothiazol-2-ylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[3-(1,3-benzothiazol-2-ylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[3-(1,3-benzothiazol-2-ylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxylic acid is O=C(O)c1cccc(-c2ccc3ncc(C(=O)Nc4nc5ccccc5s4)n3c2)n1.
What is the InChIKey of 6-[3-(1,3-benzothiazol-2-ylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxylic acid?
The InChIKey is FDVHXKFUFLDKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N5O3S/c27-19(25-21-24-14-4-1-2-7-17(14)30-21)16-10-22-18-9-8-12(11-26(16)18)13-5-3-6-15(23-13)20(28)29/h1-11H,(H,28,29)(H,24,25,27).
What are the key properties of 6-[3-(1,3-benzothiazol-2-ylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxylic acid?
6-[3-(1,3-benzothiazol-2-ylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxylic acid has a molecular weight of 415.43 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(1,3-benzothiazol-2-ylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 90644935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).