4-[2-[2-(1,3-benzothiazol-2-yl)ethynyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-5-yl]benzoic acid

C26H19N5O3S — CID 86345898

IUPAC4-[2-[2-(1,3-benzothiazol-2-yl)ethynyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-5-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cnc(N3CCOCC3)c3nc(C#Cc4nc5ccccc5s4)cn23)cc1
InChIInChI=1S/C26H19N5O3S/c32-26(33)18-7-5-17(6-8-18)21-15-27-24(30-11-13-34-14-12-30)25-28-19(16-31(21)25)9-10-23-29-20-3-1-2-4-22(20)35-23/h1-8,15-16H,11-14H2,(H,32,33)
InChIKeyAAZCLZMQKUUNAE-UHFFFAOYSA-N
MW481.54 g/mol
LogP3.94
Rot. Bonds3

About 4-[2-[2-(1,3-benzothiazol-2-yl)ethynyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-5-yl]benzoic acid

4-[2-[2-(1,3-benzothiazol-2-yl)ethynyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-5-yl]benzoic acid (PubChem CID 86345898) has the molecular formula C26H19N5O3S and a molecular weight of 481.54 g/mol. Its IUPAC name is 4-[2-[2-(1,3-benzothiazol-2-yl)ethynyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-(1,3-benzothiazol-2-yl)ethynyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-5-yl]benzoic acid
PubChem CID86345898
Molecular FormulaC26H19N5O3S
Molecular Weight481.54 g/mol
Exact Mass481.12
IUPAC Name4-[2-[2-(1,3-benzothiazol-2-yl)ethynyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-5-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cnc(N3CCOCC3)c3nc(C#Cc4nc5ccccc5s4)cn23)cc1
InChIInChI=1S/C26H19N5O3S/c32-26(33)18-7-5-17(6-8-18)21-15-27-24(30-11-13-34-14-12-30)25-28-19(16-31(21)25)9-10-23-29-20-3-1-2-4-22(20)35-23/h1-8,15-16H,11-14H2,(H,32,33)
InChIKeyAAZCLZMQKUUNAE-UHFFFAOYSA-N
XLogP3.94
TPSA92.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.54
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[12-Methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-4-yl]benzoic acid
CID 20823956
4-[2-[2-(1,3-Benzothiazol-2-yl)ethynyl]-8-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl]benzoic acid
CID 117728851
2-{1-[2-(piperidin-1-yl)ethyl]-1H-benzimidazol-2-yl}thieno[3,2-b]pyridine-7-carboxylic acid
CID 133053887
4-[2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-8-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl]benzoic acid
CID 117728613
4-[8-Morpholin-4-yl-2-(2-pyridin-2-ylethynyl)imidazo[1,2-a]pyrazin-5-yl]benzoic acid
CID 123133234
6-[3-(1,3-Benzothiazol-2-ylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxylic acid
CID 90644935
2-(p-Methoxycarbonylphenyl)imidazo[2,1-b]benzothiazole
CID 12926118
2-(p-Carboxyphenyl)imidazo[2,1-b]benzothiazole
CID 12926123
6-[8-(1,3-Benzothiazol-2-ylcarbamoyl)imidazo[1,2-a]pyridin-2-yl]pyridine-2-carboxylic acid
CID 90644937
5-(4-Imidazo[1,2-a]pyridin-2-ylphenyl)-3-[tetrahydropyran-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid
CID 24945357
5-(Pyridin-3-yl)-2-(pyrrolidin-1-yl)-(1,3)thiazolo(4,5-b)pyridine-7-carboxylic acid
CID 16227786
4-[3-(1,3-Benzothiazol-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]-2-fluorobenzoic acid
CID 89827300

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(1,3-benzothiazol-2-yl)ethynyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-5-yl]benzoic acid?
The IUPAC name of 4-[2-[2-(1,3-benzothiazol-2-yl)ethynyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-5-yl]benzoic acid (CID 86345898) is 4-[2-[2-(1,3-benzothiazol-2-yl)ethynyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-5-yl]benzoic acid.
What is the SMILES notation for 4-[2-[2-(1,3-benzothiazol-2-yl)ethynyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-5-yl]benzoic acid?
The canonical SMILES for 4-[2-[2-(1,3-benzothiazol-2-yl)ethynyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-5-yl]benzoic acid is O=C(O)c1ccc(-c2cnc(N3CCOCC3)c3nc(C#Cc4nc5ccccc5s4)cn23)cc1.
What is the InChIKey of 4-[2-[2-(1,3-benzothiazol-2-yl)ethynyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-5-yl]benzoic acid?
The InChIKey is AAZCLZMQKUUNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N5O3S/c32-26(33)18-7-5-17(6-8-18)21-15-27-24(30-11-13-34-14-12-30)25-28-19(16-31(21)25)9-10-23-29-20-3-1-2-4-22(20)35-23/h1-8,15-16H,11-14H2,(H,32,33).
What are the key properties of 4-[2-[2-(1,3-benzothiazol-2-yl)ethynyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-5-yl]benzoic acid?
4-[2-[2-(1,3-benzothiazol-2-yl)ethynyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-5-yl]benzoic acid has a molecular weight of 481.54 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(1,3-benzothiazol-2-yl)ethynyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-5-yl]benzoic acid is sourced from PubChem (CID 86345898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).