methyl 4-imidazo[2,1-b][1,3]benzothiazol-2-ylbenzoate

C17H12N2O2S — CID 12926118

IUPACmethyl 4-imidazo[2,1-b][1,3]benzothiazol-2-ylbenzoate
SMILESCOC(=O)c1ccc(-c2cn3c(n2)sc2ccccc23)cc1
InChIInChI=1S/C17H12N2O2S/c1-21-16(20)12-8-6-11(7-9-12)13-10-19-14-4-2-3-5-15(14)22-17(19)18-13/h2-10H,1H3
InChIKeyIFVAVNPXTAWPRF-UHFFFAOYSA-N
MW308.36 g/mol
LogP4.00
Rot. Bonds2

About methyl 4-imidazo[2,1-b][1,3]benzothiazol-2-ylbenzoate

methyl 4-imidazo[2,1-b][1,3]benzothiazol-2-ylbenzoate (PubChem CID 12926118) has the molecular formula C17H12N2O2S and a molecular weight of 308.36 g/mol. Its IUPAC name is methyl 4-imidazo[2,1-b][1,3]benzothiazol-2-ylbenzoate.

Molecular Properties

Compound Namemethyl 4-imidazo[2,1-b][1,3]benzothiazol-2-ylbenzoate
PubChem CID12926118
Molecular FormulaC17H12N2O2S
Molecular Weight308.36 g/mol
Exact Mass308.06
IUPAC Namemethyl 4-imidazo[2,1-b][1,3]benzothiazol-2-ylbenzoate
SMILESCOC(=O)c1ccc(-c2cn3c(n2)sc2ccccc23)cc1
InChIInChI=1S/C17H12N2O2S/c1-21-16(20)12-8-6-11(7-9-12)13-10-19-14-4-2-3-5-15(14)22-17(19)18-13/h2-10H,1H3
InChIKeyIFVAVNPXTAWPRF-UHFFFAOYSA-N
XLogP4.00
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-imidazo[2,1-b][1,3]benzothiazol-2-ylbenzoate?
The IUPAC name of methyl 4-imidazo[2,1-b][1,3]benzothiazol-2-ylbenzoate (CID 12926118) is methyl 4-imidazo[2,1-b][1,3]benzothiazol-2-ylbenzoate.
What is the SMILES notation for methyl 4-imidazo[2,1-b][1,3]benzothiazol-2-ylbenzoate?
The canonical SMILES for methyl 4-imidazo[2,1-b][1,3]benzothiazol-2-ylbenzoate is COC(=O)c1ccc(-c2cn3c(n2)sc2ccccc23)cc1.
What is the InChIKey of methyl 4-imidazo[2,1-b][1,3]benzothiazol-2-ylbenzoate?
The InChIKey is IFVAVNPXTAWPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O2S/c1-21-16(20)12-8-6-11(7-9-12)13-10-19-14-4-2-3-5-15(14)22-17(19)18-13/h2-10H,1H3.
What are the key properties of methyl 4-imidazo[2,1-b][1,3]benzothiazol-2-ylbenzoate?
methyl 4-imidazo[2,1-b][1,3]benzothiazol-2-ylbenzoate has a molecular weight of 308.36 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-imidazo[2,1-b][1,3]benzothiazol-2-ylbenzoate is sourced from PubChem (CID 12926118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).