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

C21H19N3O4S — CID 59030774

IUPACmethyl 2-[3-(6-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)propanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CCc1cn2c(n1)sc1cc(OC)ccc12
InChIInChI=1S/C21H19N3O4S/c1-27-14-8-9-17-18(11-14)29-21-22-13(12-24(17)21)7-10-19(25)23-16-6-4-3-5-15(16)20(26)28-2/h3-6,8-9,11-12H,7,10H2,1-2H3,(H,23,25)
InChIKeyQLXAXHXGCONZKM-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.92
Rot. Bonds6

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

methyl 2-[3-(6-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)propanoylamino]benzoate (PubChem CID 59030774) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is methyl 2-[3-(6-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-(6-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)propanoylamino]benzoate
PubChem CID59030774
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Namemethyl 2-[3-(6-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)propanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CCc1cn2c(n1)sc1cc(OC)ccc12
InChIInChI=1S/C21H19N3O4S/c1-27-14-8-9-17-18(11-14)29-21-22-13(12-24(17)21)7-10-19(25)23-16-6-4-3-5-15(16)20(26)28-2/h3-6,8-9,11-12H,7,10H2,1-2H3,(H,23,25)
InChIKeyQLXAXHXGCONZKM-UHFFFAOYSA-N
XLogP3.92
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(6-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)propanoylamino]benzoate?
The IUPAC name of methyl 2-[3-(6-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)propanoylamino]benzoate (CID 59030774) is methyl 2-[3-(6-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)propanoylamino]benzoate.
What is the SMILES notation for methyl 2-[3-(6-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)propanoylamino]benzoate?
The canonical SMILES for methyl 2-[3-(6-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)propanoylamino]benzoate is COC(=O)c1ccccc1NC(=O)CCc1cn2c(n1)sc1cc(OC)ccc12.
What is the InChIKey of methyl 2-[3-(6-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)propanoylamino]benzoate?
The InChIKey is QLXAXHXGCONZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S/c1-27-14-8-9-17-18(11-14)29-21-22-13(12-24(17)21)7-10-19(25)23-16-6-4-3-5-15(16)20(26)28-2/h3-6,8-9,11-12H,7,10H2,1-2H3,(H,23,25).
What are the key properties of methyl 2-[3-(6-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)propanoylamino]benzoate?
methyl 2-[3-(6-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)propanoylamino]benzoate has a molecular weight of 409.47 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(6-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)propanoylamino]benzoate is sourced from PubChem (CID 59030774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).