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

C17H12N2O2S — CID 12926136

IUPACmethyl 3-imidazo[2,1-b][1,3]benzothiazol-2-ylbenzoate
SMILESCOC(=O)c1cccc(-c2cn3c(n2)sc2ccccc23)c1
InChIInChI=1S/C17H12N2O2S/c1-21-16(20)12-6-4-5-11(9-12)13-10-19-14-7-2-3-8-15(14)22-17(19)18-13/h2-10H,1H3
InChIKeyFCVPVNGXQLCEAW-UHFFFAOYSA-N
MW308.36 g/mol
LogP4.00
Rot. Bonds2

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

methyl 3-imidazo[2,1-b][1,3]benzothiazol-2-ylbenzoate (PubChem CID 12926136) has the molecular formula C17H12N2O2S and a molecular weight of 308.36 g/mol. Its IUPAC name is methyl 3-imidazo[2,1-b][1,3]benzothiazol-2-ylbenzoate.

Molecular Properties

Compound Namemethyl 3-imidazo[2,1-b][1,3]benzothiazol-2-ylbenzoate
PubChem CID12926136
Molecular FormulaC17H12N2O2S
Molecular Weight308.36 g/mol
Exact Mass308.06
IUPAC Namemethyl 3-imidazo[2,1-b][1,3]benzothiazol-2-ylbenzoate
SMILESCOC(=O)c1cccc(-c2cn3c(n2)sc2ccccc23)c1
InChIInChI=1S/C17H12N2O2S/c1-21-16(20)12-6-4-5-11(9-12)13-10-19-14-7-2-3-8-15(14)22-17(19)18-13/h2-10H,1H3
InChIKeyFCVPVNGXQLCEAW-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 3-imidazo[2,1-b][1,3]benzothiazol-2-ylbenzoate?
The IUPAC name of methyl 3-imidazo[2,1-b][1,3]benzothiazol-2-ylbenzoate (CID 12926136) is methyl 3-imidazo[2,1-b][1,3]benzothiazol-2-ylbenzoate.
What is the SMILES notation for methyl 3-imidazo[2,1-b][1,3]benzothiazol-2-ylbenzoate?
The canonical SMILES for methyl 3-imidazo[2,1-b][1,3]benzothiazol-2-ylbenzoate is COC(=O)c1cccc(-c2cn3c(n2)sc2ccccc23)c1.
What is the InChIKey of methyl 3-imidazo[2,1-b][1,3]benzothiazol-2-ylbenzoate?
The InChIKey is FCVPVNGXQLCEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O2S/c1-21-16(20)12-6-4-5-11(9-12)13-10-19-14-7-2-3-8-15(14)22-17(19)18-13/h2-10H,1H3.
What are the key properties of methyl 3-imidazo[2,1-b][1,3]benzothiazol-2-ylbenzoate?
methyl 3-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 3-imidazo[2,1-b][1,3]benzothiazol-2-ylbenzoate is sourced from PubChem (CID 12926136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).