3-[2-(4-methylmorpholin-2-yl)-1,3-thiazol-4-yl]benzoic acid

C15H16N2O3S — CID 79096740

IUPAC3-[2-(4-methylmorpholin-2-yl)-1,3-thiazol-4-yl]benzoic acid
SMILESCN1CCOC(c2nc(-c3cccc(C(=O)O)c3)cs2)C1
InChIInChI=1S/C15H16N2O3S/c1-17-5-6-20-13(8-17)14-16-12(9-21-14)10-3-2-4-11(7-10)15(18)19/h2-4,7,9,13H,5-6,8H2,1H3,(H,18,19)
InChIKeyGIAKYLCWKINKPI-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.51
Rot. Bonds3

About 3-[2-(4-methylmorpholin-2-yl)-1,3-thiazol-4-yl]benzoic acid

3-[2-(4-methylmorpholin-2-yl)-1,3-thiazol-4-yl]benzoic acid (PubChem CID 79096740) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 3-[2-(4-methylmorpholin-2-yl)-1,3-thiazol-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-(4-methylmorpholin-2-yl)-1,3-thiazol-4-yl]benzoic acid
PubChem CID79096740
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name3-[2-(4-methylmorpholin-2-yl)-1,3-thiazol-4-yl]benzoic acid
SMILESCN1CCOC(c2nc(-c3cccc(C(=O)O)c3)cs2)C1
InChIInChI=1S/C15H16N2O3S/c1-17-5-6-20-13(8-17)14-16-12(9-21-14)10-3-2-4-11(7-10)15(18)19/h2-4,7,9,13H,5-6,8H2,1H3,(H,18,19)
InChIKeyGIAKYLCWKINKPI-UHFFFAOYSA-N
XLogP2.51
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylmorpholin-2-yl)-1,3-thiazol-4-yl]benzoic acid?
The IUPAC name of 3-[2-(4-methylmorpholin-2-yl)-1,3-thiazol-4-yl]benzoic acid (CID 79096740) is 3-[2-(4-methylmorpholin-2-yl)-1,3-thiazol-4-yl]benzoic acid.
What is the SMILES notation for 3-[2-(4-methylmorpholin-2-yl)-1,3-thiazol-4-yl]benzoic acid?
The canonical SMILES for 3-[2-(4-methylmorpholin-2-yl)-1,3-thiazol-4-yl]benzoic acid is CN1CCOC(c2nc(-c3cccc(C(=O)O)c3)cs2)C1.
What is the InChIKey of 3-[2-(4-methylmorpholin-2-yl)-1,3-thiazol-4-yl]benzoic acid?
The InChIKey is GIAKYLCWKINKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-17-5-6-20-13(8-17)14-16-12(9-21-14)10-3-2-4-11(7-10)15(18)19/h2-4,7,9,13H,5-6,8H2,1H3,(H,18,19).
What are the key properties of 3-[2-(4-methylmorpholin-2-yl)-1,3-thiazol-4-yl]benzoic acid?
3-[2-(4-methylmorpholin-2-yl)-1,3-thiazol-4-yl]benzoic acid has a molecular weight of 304.37 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylmorpholin-2-yl)-1,3-thiazol-4-yl]benzoic acid is sourced from PubChem (CID 79096740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).