3-(5-methyl-1,3-thiazol-2-yl)-5-[[(3S)-5-oxomorpholin-3-yl]methoxy]benzoic acid

C16H16N2O5S — CID 121397148

IUPAC3-(5-methyl-1,3-thiazol-2-yl)-5-[[(3S)-5-oxomorpholin-3-yl]methoxy]benzoic acid
SMILESCc1cnc(-c2cc(OC[C@@H]3COCC(=O)N3)cc(C(=O)O)c2)s1
InChIInChI=1S/C16H16N2O5S/c1-9-5-17-15(24-9)10-2-11(16(20)21)4-13(3-10)23-7-12-6-22-8-14(19)18-12/h2-5,12H,6-8H2,1H3,(H,18,19)(H,20,21)/t12-/m0/s1
InChIKeyWKXITLXQLTZWIH-LBPRGKRZSA-N
MW348.38 g/mol
LogP1.71
Rot. Bonds5

About 3-(5-methyl-1,3-thiazol-2-yl)-5-[[(3S)-5-oxomorpholin-3-yl]methoxy]benzoic acid

3-(5-methyl-1,3-thiazol-2-yl)-5-[[(3S)-5-oxomorpholin-3-yl]methoxy]benzoic acid (PubChem CID 121397148) has the molecular formula C16H16N2O5S and a molecular weight of 348.38 g/mol. Its IUPAC name is 3-(5-methyl-1,3-thiazol-2-yl)-5-[[(3S)-5-oxomorpholin-3-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name3-(5-methyl-1,3-thiazol-2-yl)-5-[[(3S)-5-oxomorpholin-3-yl]methoxy]benzoic acid
PubChem CID121397148
Molecular FormulaC16H16N2O5S
Molecular Weight348.38 g/mol
Exact Mass348.08
IUPAC Name3-(5-methyl-1,3-thiazol-2-yl)-5-[[(3S)-5-oxomorpholin-3-yl]methoxy]benzoic acid
SMILESCc1cnc(-c2cc(OC[C@@H]3COCC(=O)N3)cc(C(=O)O)c2)s1
InChIInChI=1S/C16H16N2O5S/c1-9-5-17-15(24-9)10-2-11(16(20)21)4-13(3-10)23-7-12-6-22-8-14(19)18-12/h2-5,12H,6-8H2,1H3,(H,18,19)(H,20,21)/t12-/m0/s1
InChIKeyWKXITLXQLTZWIH-LBPRGKRZSA-N
XLogP1.71
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-1,3-thiazol-2-yl)-5-[[(3S)-5-oxomorpholin-3-yl]methoxy]benzoic acid?
The IUPAC name of 3-(5-methyl-1,3-thiazol-2-yl)-5-[[(3S)-5-oxomorpholin-3-yl]methoxy]benzoic acid (CID 121397148) is 3-(5-methyl-1,3-thiazol-2-yl)-5-[[(3S)-5-oxomorpholin-3-yl]methoxy]benzoic acid.
What is the SMILES notation for 3-(5-methyl-1,3-thiazol-2-yl)-5-[[(3S)-5-oxomorpholin-3-yl]methoxy]benzoic acid?
The canonical SMILES for 3-(5-methyl-1,3-thiazol-2-yl)-5-[[(3S)-5-oxomorpholin-3-yl]methoxy]benzoic acid is Cc1cnc(-c2cc(OC[C@@H]3COCC(=O)N3)cc(C(=O)O)c2)s1.
What is the InChIKey of 3-(5-methyl-1,3-thiazol-2-yl)-5-[[(3S)-5-oxomorpholin-3-yl]methoxy]benzoic acid?
The InChIKey is WKXITLXQLTZWIH-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H16N2O5S/c1-9-5-17-15(24-9)10-2-11(16(20)21)4-13(3-10)23-7-12-6-22-8-14(19)18-12/h2-5,12H,6-8H2,1H3,(H,18,19)(H,20,21)/t12-/m0/s1.
What are the key properties of 3-(5-methyl-1,3-thiazol-2-yl)-5-[[(3S)-5-oxomorpholin-3-yl]methoxy]benzoic acid?
3-(5-methyl-1,3-thiazol-2-yl)-5-[[(3S)-5-oxomorpholin-3-yl]methoxy]benzoic acid has a molecular weight of 348.38 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-1,3-thiazol-2-yl)-5-[[(3S)-5-oxomorpholin-3-yl]methoxy]benzoic acid is sourced from PubChem (CID 121397148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).