3-(3-imidazo[2,1-b][1,3]benzothiazol-2-ylanilino)-3-oxopropanoic acid

C18H13N3O3S — CID 139878182

IUPAC3-(3-imidazo[2,1-b][1,3]benzothiazol-2-ylanilino)-3-oxopropanoic acid
SMILESO=C(O)CC(=O)Nc1cccc(-c2cn3c(n2)sc2ccccc23)c1
InChIInChI=1S/C18H13N3O3S/c22-16(9-17(23)24)19-12-5-3-4-11(8-12)13-10-21-14-6-1-2-7-15(14)25-18(21)20-13/h1-8,10H,9H2,(H,19,22)(H,23,24)
InChIKeyANGMUDCQPCEEPZ-UHFFFAOYSA-N
MW351.39 g/mol
LogP3.63
Rot. Bonds4

About 3-(3-imidazo[2,1-b][1,3]benzothiazol-2-ylanilino)-3-oxopropanoic acid

3-(3-imidazo[2,1-b][1,3]benzothiazol-2-ylanilino)-3-oxopropanoic acid (PubChem CID 139878182) has the molecular formula C18H13N3O3S and a molecular weight of 351.39 g/mol. Its IUPAC name is 3-(3-imidazo[2,1-b][1,3]benzothiazol-2-ylanilino)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(3-imidazo[2,1-b][1,3]benzothiazol-2-ylanilino)-3-oxopropanoic acid
PubChem CID139878182
Molecular FormulaC18H13N3O3S
Molecular Weight351.39 g/mol
Exact Mass351.07
IUPAC Name3-(3-imidazo[2,1-b][1,3]benzothiazol-2-ylanilino)-3-oxopropanoic acid
SMILESO=C(O)CC(=O)Nc1cccc(-c2cn3c(n2)sc2ccccc23)c1
InChIInChI=1S/C18H13N3O3S/c22-16(9-17(23)24)19-12-5-3-4-11(8-12)13-10-21-14-6-1-2-7-15(14)25-18(21)20-13/h1-8,10H,9H2,(H,19,22)(H,23,24)
InChIKeyANGMUDCQPCEEPZ-UHFFFAOYSA-N
XLogP3.63
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-(3-imidazo[2,1-b][1,3]benzothiazol-2-ylanilino)-3-oxopropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)-4-methoxybenzamide
CID 1480560
2-[2-[[2-(3,5-dimethylphenyl)acetyl]amino]phenyl]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)acetamide
CID 51038971
N-[3-(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-2-(4-phenylphenyl)acetamide
CID 41427141
(3-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl) 2-(3-imidazo[2,1-b][1,3]benzothiazol-2-ylphenoxy)sulfonylacetate
CID 13206732
2-(4-chlorophenyl)imidazo[2,1-b][1,3]benzothiazole
CID 667714
2-hydroxy-5-imidazo[2,1-b][1,3]benzothiazol-2-ylbenzamide
CID 149083158
N-[3-(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]propanamide
CID 7151265
N-(3-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-2-indol-1-ylacetamide
CID 45497443
N-[3-(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]pentanamide
CID 7151267
7-amino-2-phenylimidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid
CID 139808441
N-[3-(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]benzamide
CID 43936475
2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid
CID 164571656

Frequently Asked Questions

What is the IUPAC name of 3-(3-imidazo[2,1-b][1,3]benzothiazol-2-ylanilino)-3-oxopropanoic acid?
The IUPAC name of 3-(3-imidazo[2,1-b][1,3]benzothiazol-2-ylanilino)-3-oxopropanoic acid (CID 139878182) is 3-(3-imidazo[2,1-b][1,3]benzothiazol-2-ylanilino)-3-oxopropanoic acid.
What is the SMILES notation for 3-(3-imidazo[2,1-b][1,3]benzothiazol-2-ylanilino)-3-oxopropanoic acid?
The canonical SMILES for 3-(3-imidazo[2,1-b][1,3]benzothiazol-2-ylanilino)-3-oxopropanoic acid is O=C(O)CC(=O)Nc1cccc(-c2cn3c(n2)sc2ccccc23)c1.
What is the InChIKey of 3-(3-imidazo[2,1-b][1,3]benzothiazol-2-ylanilino)-3-oxopropanoic acid?
The InChIKey is ANGMUDCQPCEEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O3S/c22-16(9-17(23)24)19-12-5-3-4-11(8-12)13-10-21-14-6-1-2-7-15(14)25-18(21)20-13/h1-8,10H,9H2,(H,19,22)(H,23,24).
What are the key properties of 3-(3-imidazo[2,1-b][1,3]benzothiazol-2-ylanilino)-3-oxopropanoic acid?
3-(3-imidazo[2,1-b][1,3]benzothiazol-2-ylanilino)-3-oxopropanoic acid has a molecular weight of 351.39 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-imidazo[2,1-b][1,3]benzothiazol-2-ylanilino)-3-oxopropanoic acid is sourced from PubChem (CID 139878182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).