3-[[[2-(6-phenyl-[1,3]thiazolo[4,5-b]pyridin-2-yl)acetyl]amino]methyl]benzoic acid

C22H17N3O3S — CID 58470590

IUPAC3-[[[2-(6-phenyl-[1,3]thiazolo[4,5-b]pyridin-2-yl)acetyl]amino]methyl]benzoic acid
SMILESO=C(Cc1nc2ncc(-c3ccccc3)cc2s1)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C22H17N3O3S/c26-19(23-12-14-5-4-8-16(9-14)22(27)28)11-20-25-21-18(29-20)10-17(13-24-21)15-6-2-1-3-7-15/h1-10,13H,11-12H2,(H,23,26)(H,27,28)
InChIKeyODMWKPYSKYWGSN-UHFFFAOYSA-N
MW403.46 g/mol
LogP3.92
Rot. Bonds6

About 3-[[[2-(6-phenyl-[1,3]thiazolo[4,5-b]pyridin-2-yl)acetyl]amino]methyl]benzoic acid

3-[[[2-(6-phenyl-[1,3]thiazolo[4,5-b]pyridin-2-yl)acetyl]amino]methyl]benzoic acid (PubChem CID 58470590) has the molecular formula C22H17N3O3S and a molecular weight of 403.46 g/mol. Its IUPAC name is 3-[[[2-(6-phenyl-[1,3]thiazolo[4,5-b]pyridin-2-yl)acetyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[2-(6-phenyl-[1,3]thiazolo[4,5-b]pyridin-2-yl)acetyl]amino]methyl]benzoic acid
PubChem CID58470590
Molecular FormulaC22H17N3O3S
Molecular Weight403.46 g/mol
Exact Mass403.10
IUPAC Name3-[[[2-(6-phenyl-[1,3]thiazolo[4,5-b]pyridin-2-yl)acetyl]amino]methyl]benzoic acid
SMILESO=C(Cc1nc2ncc(-c3ccccc3)cc2s1)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C22H17N3O3S/c26-19(23-12-14-5-4-8-16(9-14)22(27)28)11-20-25-21-18(29-20)10-17(13-24-21)15-6-2-1-3-7-15/h1-10,13H,11-12H2,(H,23,26)(H,27,28)
InChIKeyODMWKPYSKYWGSN-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

Analyze 3-[[[2-(6-phenyl-[1,3]thiazolo[4,5-b]pyridin-2-yl)acetyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

3-[[[2-(5-fluoro-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid
CID 143975868
3-[[[2-[6-(4-acetamidophenyl)-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid
CID 58470436
3-[[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid
CID 45376767
2-[3-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]phenoxy]acetic acid
CID 58470538
2-(6-phenyl-1,3-benzothiazol-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 58470275
3-[[[2-[5-(2-methylphenyl)-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid
CID 45376637
4-[[[2-(5-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid
CID 58470399
3-[[[2-[6-(2-methylphenoxy)-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid
CID 58470467
N-[(4-methoxyphenyl)methyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470194
N-(1,3-benzodioxol-5-ylmethyl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470353
3-[[(4-phenylbenzoyl)amino]methyl]benzoic acid
CID 108767634
3-[[[2-(2-hydroxyphenyl)acetyl]amino]methyl]benzoic acid
CID 80722615

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(6-phenyl-[1,3]thiazolo[4,5-b]pyridin-2-yl)acetyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[2-(6-phenyl-[1,3]thiazolo[4,5-b]pyridin-2-yl)acetyl]amino]methyl]benzoic acid (CID 58470590) is 3-[[[2-(6-phenyl-[1,3]thiazolo[4,5-b]pyridin-2-yl)acetyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[2-(6-phenyl-[1,3]thiazolo[4,5-b]pyridin-2-yl)acetyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[2-(6-phenyl-[1,3]thiazolo[4,5-b]pyridin-2-yl)acetyl]amino]methyl]benzoic acid is O=C(Cc1nc2ncc(-c3ccccc3)cc2s1)NCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[[2-(6-phenyl-[1,3]thiazolo[4,5-b]pyridin-2-yl)acetyl]amino]methyl]benzoic acid?
The InChIKey is ODMWKPYSKYWGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3S/c26-19(23-12-14-5-4-8-16(9-14)22(27)28)11-20-25-21-18(29-20)10-17(13-24-21)15-6-2-1-3-7-15/h1-10,13H,11-12H2,(H,23,26)(H,27,28).
What are the key properties of 3-[[[2-(6-phenyl-[1,3]thiazolo[4,5-b]pyridin-2-yl)acetyl]amino]methyl]benzoic acid?
3-[[[2-(6-phenyl-[1,3]thiazolo[4,5-b]pyridin-2-yl)acetyl]amino]methyl]benzoic 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 3-[[[2-(6-phenyl-[1,3]thiazolo[4,5-b]pyridin-2-yl)acetyl]amino]methyl]benzoic acid is sourced from PubChem (CID 58470590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).