2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid

C17H12N2O2S — CID 164571656

IUPAC2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid
SMILESCc1cccc(-c2cn3c(n2)sc2cc(C(=O)O)ccc23)c1
InChIInChI=1S/C17H12N2O2S/c1-10-3-2-4-11(7-10)13-9-19-14-6-5-12(16(20)21)8-15(14)22-17(19)18-13/h2-9H,1H3,(H,20,21)
InChIKeyVYFMCLIKKPKLSQ-UHFFFAOYSA-N
MW308.36 g/mol
LogP4.22
Rot. Bonds2

About 2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid

2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid (PubChem CID 164571656) has the molecular formula C17H12N2O2S and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid
PubChem CID164571656
Molecular FormulaC17H12N2O2S
Molecular Weight308.36 g/mol
Exact Mass308.06
IUPAC Name2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid
SMILESCc1cccc(-c2cn3c(n2)sc2cc(C(=O)O)ccc23)c1
InChIInChI=1S/C17H12N2O2S/c1-10-3-2-4-11(7-10)13-9-19-14-6-5-12(16(20)21)8-15(14)22-17(19)18-13/h2-9H,1H3,(H,20,21)
InChIKeyVYFMCLIKKPKLSQ-UHFFFAOYSA-N
XLogP4.22
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid?
The IUPAC name of 2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid (CID 164571656) is 2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid is Cc1cccc(-c2cn3c(n2)sc2cc(C(=O)O)ccc23)c1.
What is the InChIKey of 2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid?
The InChIKey is VYFMCLIKKPKLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O2S/c1-10-3-2-4-11(7-10)13-9-19-14-6-5-12(16(20)21)8-15(14)22-17(19)18-13/h2-9H,1H3,(H,20,21).
What are the key properties of 2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid?
2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid has a molecular weight of 308.36 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid is sourced from PubChem (CID 164571656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).