methyl 3-(6-hydroxyimidazo[2,1-b][1,3]benzothiazol-2-yl)benzoate

C17H12N2O3S — CID 15580434

IUPACmethyl 3-(6-hydroxyimidazo[2,1-b][1,3]benzothiazol-2-yl)benzoate
SMILESCOC(=O)c1cccc(-c2cn3c(n2)sc2cc(O)ccc23)c1
InChIInChI=1S/C17H12N2O3S/c1-22-16(21)11-4-2-3-10(7-11)13-9-19-14-6-5-12(20)8-15(14)23-17(19)18-13/h2-9,20H,1H3
InChIKeyXJMHKABLAOYOFE-UHFFFAOYSA-N
MW324.36 g/mol
LogP3.71
Rot. Bonds2

About methyl 3-(6-hydroxyimidazo[2,1-b][1,3]benzothiazol-2-yl)benzoate

methyl 3-(6-hydroxyimidazo[2,1-b][1,3]benzothiazol-2-yl)benzoate (PubChem CID 15580434) has the molecular formula C17H12N2O3S and a molecular weight of 324.36 g/mol. Its IUPAC name is methyl 3-(6-hydroxyimidazo[2,1-b][1,3]benzothiazol-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(6-hydroxyimidazo[2,1-b][1,3]benzothiazol-2-yl)benzoate
PubChem CID15580434
Molecular FormulaC17H12N2O3S
Molecular Weight324.36 g/mol
Exact Mass324.06
IUPAC Namemethyl 3-(6-hydroxyimidazo[2,1-b][1,3]benzothiazol-2-yl)benzoate
SMILESCOC(=O)c1cccc(-c2cn3c(n2)sc2cc(O)ccc23)c1
InChIInChI=1S/C17H12N2O3S/c1-22-16(21)11-4-2-3-10(7-11)13-9-19-14-6-5-12(20)8-15(14)23-17(19)18-13/h2-9,20H,1H3
InChIKeyXJMHKABLAOYOFE-UHFFFAOYSA-N
XLogP3.71
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-Methoxy-2-phenylimidazo[2,1-b][1,3]benzothiazole
CID 657882
6-Hexyl-7-hydroxy-3-(6-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)chromen-2-one
CID 5762939
2-[3-(7-Hydroxy-benzo[d]imidazo[2,1-b]thiazol-2-yl)-propionylamino]-benzoic acid
CID 11617852
2-[3-(7-Hydroxy-benzo[d]imidazo[2,1-b]thiazol-2-yl)-propionylamino]-cyclohex-1-enecarboxylic acid
CID 15986931
Ethyl 4-{[2-(4-methoxyphenyl)imidazo[2,1-b][1,3]benzothiazol-7-yl]carbonyl}piperazine-1-carboxylate
CID 3237208
Ethyl 2-(4-ethoxyphenyl)imidazo[2,1-b][1,3]benzothiazole-7-carboxylate
CID 16011252
Ethyl 1-[2-(4-ethoxyphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carbonyl]piperidine-4-carboxylate
CID 16018317
N-[2-(cyclohexen-1-yl)ethyl]-2-(3-methoxyphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 16018496
N-ethyl-2-(3-methoxyphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 16018508
6-Methoxy-2-(4-methylphenyl)imidazo[2,1-b][1,3]benzothiazole
CID 5132810
Ethyl 1-{[2-(4-methoxyphenyl)imidazo[2,1-b][1,3]benzothiazol-7-yl]carbonyl}piperidine-4-carboxylate
CID 16018357
[2-(4-Methoxyphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]-piperidin-1-ylmethanone
CID 16018359

Frequently Asked Questions

What is the IUPAC name of methyl 3-(6-hydroxyimidazo[2,1-b][1,3]benzothiazol-2-yl)benzoate?
The IUPAC name of methyl 3-(6-hydroxyimidazo[2,1-b][1,3]benzothiazol-2-yl)benzoate (CID 15580434) is methyl 3-(6-hydroxyimidazo[2,1-b][1,3]benzothiazol-2-yl)benzoate.
What is the SMILES notation for methyl 3-(6-hydroxyimidazo[2,1-b][1,3]benzothiazol-2-yl)benzoate?
The canonical SMILES for methyl 3-(6-hydroxyimidazo[2,1-b][1,3]benzothiazol-2-yl)benzoate is COC(=O)c1cccc(-c2cn3c(n2)sc2cc(O)ccc23)c1.
What is the InChIKey of methyl 3-(6-hydroxyimidazo[2,1-b][1,3]benzothiazol-2-yl)benzoate?
The InChIKey is XJMHKABLAOYOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O3S/c1-22-16(21)11-4-2-3-10(7-11)13-9-19-14-6-5-12(20)8-15(14)23-17(19)18-13/h2-9,20H,1H3.
What are the key properties of methyl 3-(6-hydroxyimidazo[2,1-b][1,3]benzothiazol-2-yl)benzoate?
methyl 3-(6-hydroxyimidazo[2,1-b][1,3]benzothiazol-2-yl)benzoate has a molecular weight of 324.36 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(6-hydroxyimidazo[2,1-b][1,3]benzothiazol-2-yl)benzoate is sourced from PubChem (CID 15580434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).