3-[2-(pyridin-3-ylmethylamino)-1,3-thiazole-5-carbonyl]benzoic acid

C17H13N3O3S — CID 142615598

IUPAC3-[2-(pyridin-3-ylmethylamino)-1,3-thiazole-5-carbonyl]benzoic acid
SMILESO=C(O)c1cccc(C(=O)c2cnc(NCc3cccnc3)s2)c1
InChIInChI=1S/C17H13N3O3S/c21-15(12-4-1-5-13(7-12)16(22)23)14-10-20-17(24-14)19-9-11-3-2-6-18-8-11/h1-8,10H,9H2,(H,19,20)(H,22,23)
InChIKeyPETUGLVTOGGZJT-UHFFFAOYSA-N
MW339.38 g/mol
LogP3.08
Rot. Bonds6

About 3-[2-(pyridin-3-ylmethylamino)-1,3-thiazole-5-carbonyl]benzoic acid

3-[2-(pyridin-3-ylmethylamino)-1,3-thiazole-5-carbonyl]benzoic acid (PubChem CID 142615598) has the molecular formula C17H13N3O3S and a molecular weight of 339.38 g/mol. Its IUPAC name is 3-[2-(pyridin-3-ylmethylamino)-1,3-thiazole-5-carbonyl]benzoic acid.

Molecular Properties

Compound Name3-[2-(pyridin-3-ylmethylamino)-1,3-thiazole-5-carbonyl]benzoic acid
PubChem CID142615598
Molecular FormulaC17H13N3O3S
Molecular Weight339.38 g/mol
Exact Mass339.07
IUPAC Name3-[2-(pyridin-3-ylmethylamino)-1,3-thiazole-5-carbonyl]benzoic acid
SMILESO=C(O)c1cccc(C(=O)c2cnc(NCc3cccnc3)s2)c1
InChIInChI=1S/C17H13N3O3S/c21-15(12-4-1-5-13(7-12)16(22)23)14-10-20-17(24-14)19-9-11-3-2-6-18-8-11/h1-8,10H,9H2,(H,19,20)(H,22,23)
InChIKeyPETUGLVTOGGZJT-UHFFFAOYSA-N
XLogP3.08
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(pyridin-3-ylmethylamino)-1,3-thiazol-5-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 151619613
methyl 2-(pyridin-3-ylmethylamino)-1,3-thiazole-5-carboxylate
CID 80572026
3-(pyridin-3-ylmethylcarbamoyl)benzoic acid
CID 43452921
[2-[(3-methylphenyl)methylamino]-1,3-thiazol-5-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 142615581
2-(pyridin-3-ylmethylamino)pyridine-4-carboxylic acid
CID 29037275
N-(4-acetamidophenyl)-2-(pyridin-3-ylmethylamino)-1,3-thiazole-5-carboxamide
CID 117085966
2-[(3-fluorophenyl)methylamino]-1,3-thiazole-5-carboxylic acid
CID 80571876
2-[(3-cyanophenyl)methylamino]-1,3-thiazole-5-carboxylic acid
CID 80571600
3-[2-(pyridin-3-ylmethylamino)ethoxy]benzoic acid
CID 103236276
5-ethyl-N-(pyridin-3-ylmethyl)-1,3-thiazol-2-amine
CID 104599802
2-(pyridin-3-ylmethylamino)-1,3-benzoxazole-6-carboxylic acid
CID 116690619
methyl 2-[(4-pyridin-3-ylphenyl)methylamino]-1,3-thiazole-5-carboxylate
CID 86665086

Frequently Asked Questions

What is the IUPAC name of 3-[2-(pyridin-3-ylmethylamino)-1,3-thiazole-5-carbonyl]benzoic acid?
The IUPAC name of 3-[2-(pyridin-3-ylmethylamino)-1,3-thiazole-5-carbonyl]benzoic acid (CID 142615598) is 3-[2-(pyridin-3-ylmethylamino)-1,3-thiazole-5-carbonyl]benzoic acid.
What is the SMILES notation for 3-[2-(pyridin-3-ylmethylamino)-1,3-thiazole-5-carbonyl]benzoic acid?
The canonical SMILES for 3-[2-(pyridin-3-ylmethylamino)-1,3-thiazole-5-carbonyl]benzoic acid is O=C(O)c1cccc(C(=O)c2cnc(NCc3cccnc3)s2)c1.
What is the InChIKey of 3-[2-(pyridin-3-ylmethylamino)-1,3-thiazole-5-carbonyl]benzoic acid?
The InChIKey is PETUGLVTOGGZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3S/c21-15(12-4-1-5-13(7-12)16(22)23)14-10-20-17(24-14)19-9-11-3-2-6-18-8-11/h1-8,10H,9H2,(H,19,20)(H,22,23).
What are the key properties of 3-[2-(pyridin-3-ylmethylamino)-1,3-thiazole-5-carbonyl]benzoic acid?
3-[2-(pyridin-3-ylmethylamino)-1,3-thiazole-5-carbonyl]benzoic acid has a molecular weight of 339.38 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(pyridin-3-ylmethylamino)-1,3-thiazole-5-carbonyl]benzoic acid is sourced from PubChem (CID 142615598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).