4-imidazo[2,1-b][1,3]benzothiazol-2-ylbenzoic acid

C16H10N2O2S — CID 12926123

IUPAC4-imidazo[2,1-b][1,3]benzothiazol-2-ylbenzoic acid
SMILESO=C(O)c1ccc(-c2cn3c(n2)sc2ccccc23)cc1
InChIInChI=1S/C16H10N2O2S/c19-15(20)11-7-5-10(6-8-11)12-9-18-13-3-1-2-4-14(13)21-16(18)17-12/h1-9H,(H,19,20)
InChIKeySJVSPBJRLIELAI-UHFFFAOYSA-N
MW294.34 g/mol
LogP3.91
Rot. Bonds2

About 4-imidazo[2,1-b][1,3]benzothiazol-2-ylbenzoic acid

4-imidazo[2,1-b][1,3]benzothiazol-2-ylbenzoic acid (PubChem CID 12926123) has the molecular formula C16H10N2O2S and a molecular weight of 294.34 g/mol. Its IUPAC name is 4-imidazo[2,1-b][1,3]benzothiazol-2-ylbenzoic acid.

Molecular Properties

Compound Name4-imidazo[2,1-b][1,3]benzothiazol-2-ylbenzoic acid
PubChem CID12926123
Molecular FormulaC16H10N2O2S
Molecular Weight294.34 g/mol
Exact Mass294.05
IUPAC Name4-imidazo[2,1-b][1,3]benzothiazol-2-ylbenzoic acid
SMILESO=C(O)c1ccc(-c2cn3c(n2)sc2ccccc23)cc1
InChIInChI=1S/C16H10N2O2S/c19-15(20)11-7-5-10(6-8-11)12-9-18-13-3-1-2-4-14(13)21-16(18)17-12/h1-9H,(H,19,20)
InChIKeySJVSPBJRLIELAI-UHFFFAOYSA-N
XLogP3.91
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-imidazo[2,1-b][1,3]benzothiazol-2-ylbenzoic acid?
The IUPAC name of 4-imidazo[2,1-b][1,3]benzothiazol-2-ylbenzoic acid (CID 12926123) is 4-imidazo[2,1-b][1,3]benzothiazol-2-ylbenzoic acid.
What is the SMILES notation for 4-imidazo[2,1-b][1,3]benzothiazol-2-ylbenzoic acid?
The canonical SMILES for 4-imidazo[2,1-b][1,3]benzothiazol-2-ylbenzoic acid is O=C(O)c1ccc(-c2cn3c(n2)sc2ccccc23)cc1.
What is the InChIKey of 4-imidazo[2,1-b][1,3]benzothiazol-2-ylbenzoic acid?
The InChIKey is SJVSPBJRLIELAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O2S/c19-15(20)11-7-5-10(6-8-11)12-9-18-13-3-1-2-4-14(13)21-16(18)17-12/h1-9H,(H,19,20).
What are the key properties of 4-imidazo[2,1-b][1,3]benzothiazol-2-ylbenzoic acid?
4-imidazo[2,1-b][1,3]benzothiazol-2-ylbenzoic acid has a molecular weight of 294.34 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imidazo[2,1-b][1,3]benzothiazol-2-ylbenzoic acid is sourced from PubChem (CID 12926123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).