4-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]pyridine-2-carboxylic acid

C22H17N3O3S — CID 58470224

IUPAC4-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]pyridine-2-carboxylic acid
SMILESO=C(Cc1nc2ccc(-c3ccccc3)cc2s1)NCc1ccnc(C(=O)O)c1
InChIInChI=1S/C22H17N3O3S/c26-20(24-13-14-8-9-23-18(10-14)22(27)28)12-21-25-17-7-6-16(11-19(17)29-21)15-4-2-1-3-5-15/h1-11H,12-13H2,(H,24,26)(H,27,28)
InChIKeyXUABYDBVEWSBNV-UHFFFAOYSA-N
MW403.46 g/mol
LogP3.92
Rot. Bonds6

About 4-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]pyridine-2-carboxylic acid

4-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]pyridine-2-carboxylic acid (PubChem CID 58470224) has the molecular formula C22H17N3O3S and a molecular weight of 403.46 g/mol. Its IUPAC name is 4-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]pyridine-2-carboxylic acid
PubChem CID58470224
Molecular FormulaC22H17N3O3S
Molecular Weight403.46 g/mol
Exact Mass403.10
IUPAC Name4-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]pyridine-2-carboxylic acid
SMILESO=C(Cc1nc2ccc(-c3ccccc3)cc2s1)NCc1ccnc(C(=O)O)c1
InChIInChI=1S/C22H17N3O3S/c26-20(24-13-14-8-9-23-18(10-14)22(27)28)12-21-25-17-7-6-16(11-19(17)29-21)15-4-2-1-3-5-15/h1-11H,12-13H2,(H,24,26)(H,27,28)
InChIKeyXUABYDBVEWSBNV-UHFFFAOYSA-N
XLogP3.92
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]pyridine-2-carboxylic acid (CID 58470224) is 4-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]pyridine-2-carboxylic acid is O=C(Cc1nc2ccc(-c3ccccc3)cc2s1)NCc1ccnc(C(=O)O)c1.
What is the InChIKey of 4-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]pyridine-2-carboxylic acid?
The InChIKey is XUABYDBVEWSBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3S/c26-20(24-13-14-8-9-23-18(10-14)22(27)28)12-21-25-17-7-6-16(11-19(17)29-21)15-4-2-1-3-5-15/h1-11H,12-13H2,(H,24,26)(H,27,28).
What are the key properties of 4-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]pyridine-2-carboxylic acid?
4-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]pyridine-2-carboxylic acid has a molecular weight of 403.46 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 58470224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).