7-amino-2-phenylimidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid

C16H11N3O2S — CID 139808441

IUPAC7-amino-2-phenylimidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid
SMILESNc1cc2c(cc1C(=O)O)sc1nc(-c3ccccc3)cn12
InChIInChI=1S/C16H11N3O2S/c17-11-7-13-14(6-10(11)15(20)21)22-16-18-12(8-19(13)16)9-4-2-1-3-5-9/h1-8H,17H2,(H,20,21)
InChIKeyIAJUBIABVWBUEA-UHFFFAOYSA-N
MW309.35 g/mol
LogP3.50
Rot. Bonds2

About 7-amino-2-phenylimidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid

7-amino-2-phenylimidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid (PubChem CID 139808441) has the molecular formula C16H11N3O2S and a molecular weight of 309.35 g/mol. Its IUPAC name is 7-amino-2-phenylimidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name7-amino-2-phenylimidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid
PubChem CID139808441
Molecular FormulaC16H11N3O2S
Molecular Weight309.35 g/mol
Exact Mass309.06
IUPAC Name7-amino-2-phenylimidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid
SMILESNc1cc2c(cc1C(=O)O)sc1nc(-c3ccccc3)cn12
InChIInChI=1S/C16H11N3O2S/c17-11-7-13-14(6-10(11)15(20)21)22-16-18-12(8-19(13)16)9-4-2-1-3-5-9/h1-8H,17H2,(H,20,21)
InChIKeyIAJUBIABVWBUEA-UHFFFAOYSA-N
XLogP3.50
TPSA80.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid
CID 164571656
2-(4-chlorophenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid
CID 20886950
(2-phenylimidazo[2,1-b][1,3]benzothiazol-6-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 22523687
2-hydroxy-5-imidazo[2,1-b][1,3]benzothiazol-2-ylbenzamide
CID 149083158
2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid
CID 164571923
2-phenyl-N-(pyridin-2-ylmethyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 22523691
2-[2-(4-aminophenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]butanoic acid
CID 66592978
3-(3-imidazo[2,1-b][1,3]benzothiazol-2-ylanilino)-3-oxopropanoic acid
CID 139878182
2-(4-chlorophenyl)imidazo[2,1-b][1,3]benzothiazole
CID 667714
3-(6-methylimidazo[2,1-b][1,3]benzothiazol-2-yl)phenol
CID 12811336
ethane;4-(2-phenylimidazo[2,1-b][1,3]benzothiazol-6-yl)sulfonyloxane-4-carboxamide
CID 142902731
(3-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl) 2-(3-imidazo[2,1-b][1,3]benzothiazol-2-ylphenoxy)sulfonylacetate
CID 13206732

Frequently Asked Questions

What is the IUPAC name of 7-amino-2-phenylimidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid?
The IUPAC name of 7-amino-2-phenylimidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid (CID 139808441) is 7-amino-2-phenylimidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid.
What is the SMILES notation for 7-amino-2-phenylimidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid?
The canonical SMILES for 7-amino-2-phenylimidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid is Nc1cc2c(cc1C(=O)O)sc1nc(-c3ccccc3)cn12.
What is the InChIKey of 7-amino-2-phenylimidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid?
The InChIKey is IAJUBIABVWBUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O2S/c17-11-7-13-14(6-10(11)15(20)21)22-16-18-12(8-19(13)16)9-4-2-1-3-5-9/h1-8H,17H2,(H,20,21).
What are the key properties of 7-amino-2-phenylimidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid?
7-amino-2-phenylimidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid has a molecular weight of 309.35 g/mol, XLogP of 3.50, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2-phenylimidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid is sourced from PubChem (CID 139808441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).