methyl 3-([1,3]thiazolo[5,4-b]pyridin-2-ylmethylamino)benzoate

C15H13N3O2S — CID 75485019

IUPACmethyl 3-([1,3]thiazolo[5,4-b]pyridin-2-ylmethylamino)benzoate
SMILESCOC(=O)c1cccc(NCc2nc3cccnc3s2)c1
InChIInChI=1S/C15H13N3O2S/c1-20-15(19)10-4-2-5-11(8-10)17-9-13-18-12-6-3-7-16-14(12)21-13/h2-8,17H,9H2,1H3
InChIKeyXXIHIVNOQJDQFS-UHFFFAOYSA-N
MW299.36 g/mol
LogP3.09
Rot. Bonds4

About methyl 3-([1,3]thiazolo[5,4-b]pyridin-2-ylmethylamino)benzoate

methyl 3-([1,3]thiazolo[5,4-b]pyridin-2-ylmethylamino)benzoate (PubChem CID 75485019) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is methyl 3-([1,3]thiazolo[5,4-b]pyridin-2-ylmethylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-([1,3]thiazolo[5,4-b]pyridin-2-ylmethylamino)benzoate
PubChem CID75485019
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Namemethyl 3-([1,3]thiazolo[5,4-b]pyridin-2-ylmethylamino)benzoate
SMILESCOC(=O)c1cccc(NCc2nc3cccnc3s2)c1
InChIInChI=1S/C15H13N3O2S/c1-20-15(19)10-4-2-5-11(8-10)17-9-13-18-12-6-3-7-16-14(12)21-13/h2-8,17H,9H2,1H3
InChIKeyXXIHIVNOQJDQFS-UHFFFAOYSA-N
XLogP3.09
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-([1,3]thiazolo[5,4-b]pyridin-2-ylmethylamino)benzoate?
The IUPAC name of methyl 3-([1,3]thiazolo[5,4-b]pyridin-2-ylmethylamino)benzoate (CID 75485019) is methyl 3-([1,3]thiazolo[5,4-b]pyridin-2-ylmethylamino)benzoate.
What is the SMILES notation for methyl 3-([1,3]thiazolo[5,4-b]pyridin-2-ylmethylamino)benzoate?
The canonical SMILES for methyl 3-([1,3]thiazolo[5,4-b]pyridin-2-ylmethylamino)benzoate is COC(=O)c1cccc(NCc2nc3cccnc3s2)c1.
What is the InChIKey of methyl 3-([1,3]thiazolo[5,4-b]pyridin-2-ylmethylamino)benzoate?
The InChIKey is XXIHIVNOQJDQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c1-20-15(19)10-4-2-5-11(8-10)17-9-13-18-12-6-3-7-16-14(12)21-13/h2-8,17H,9H2,1H3.
What are the key properties of methyl 3-([1,3]thiazolo[5,4-b]pyridin-2-ylmethylamino)benzoate?
methyl 3-([1,3]thiazolo[5,4-b]pyridin-2-ylmethylamino)benzoate has a molecular weight of 299.36 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-([1,3]thiazolo[5,4-b]pyridin-2-ylmethylamino)benzoate is sourced from PubChem (CID 75485019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).