3-(5-methyl-1,3-thiazol-2-yl)-5-[[(2R)-morpholin-2-yl]methoxy]benzoic acid;2,2,2-trifluoroacetic acid

C18H19F3N2O6S — CID 121397628

IUPAC3-(5-methyl-1,3-thiazol-2-yl)-5-[[(2R)-morpholin-2-yl]methoxy]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCc1cnc(-c2cc(OC[C@H]3CNCCO3)cc(C(=O)O)c2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H18N2O4S.C2HF3O2/c1-10-7-18-15(23-10)11-4-12(16(19)20)6-13(5-11)22-9-14-8-17-2-3-21-14;3-2(4,5)1(6)7/h4-7,14,17H,2-3,8-9H2,1H3,(H,19,20);(H,6,7)/t14-;/m1./s1
InChIKeyUMXSBFOPGBNRJC-PFEQFJNWSA-N
MW448.42 g/mol
LogP2.82
Rot. Bonds5

About 3-(5-methyl-1,3-thiazol-2-yl)-5-[[(2R)-morpholin-2-yl]methoxy]benzoic acid;2,2,2-trifluoroacetic acid

3-(5-methyl-1,3-thiazol-2-yl)-5-[[(2R)-morpholin-2-yl]methoxy]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 121397628) has the molecular formula C18H19F3N2O6S and a molecular weight of 448.42 g/mol. Its IUPAC name is 3-(5-methyl-1,3-thiazol-2-yl)-5-[[(2R)-morpholin-2-yl]methoxy]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(5-methyl-1,3-thiazol-2-yl)-5-[[(2R)-morpholin-2-yl]methoxy]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID121397628
Molecular FormulaC18H19F3N2O6S
Molecular Weight448.42 g/mol
Exact Mass448.09
IUPAC Name3-(5-methyl-1,3-thiazol-2-yl)-5-[[(2R)-morpholin-2-yl]methoxy]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCc1cnc(-c2cc(OC[C@H]3CNCCO3)cc(C(=O)O)c2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H18N2O4S.C2HF3O2/c1-10-7-18-15(23-10)11-4-12(16(19)20)6-13(5-11)22-9-14-8-17-2-3-21-14;3-2(4,5)1(6)7/h4-7,14,17H,2-3,8-9H2,1H3,(H,19,20);(H,6,7)/t14-;/m1./s1
InChIKeyUMXSBFOPGBNRJC-PFEQFJNWSA-N
XLogP2.82
TPSA117.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.42
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-1,3-thiazol-2-yl)-5-[[(2R)-morpholin-2-yl]methoxy]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(5-methyl-1,3-thiazol-2-yl)-5-[[(2R)-morpholin-2-yl]methoxy]benzoic acid;2,2,2-trifluoroacetic acid (CID 121397628) is 3-(5-methyl-1,3-thiazol-2-yl)-5-[[(2R)-morpholin-2-yl]methoxy]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(5-methyl-1,3-thiazol-2-yl)-5-[[(2R)-morpholin-2-yl]methoxy]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(5-methyl-1,3-thiazol-2-yl)-5-[[(2R)-morpholin-2-yl]methoxy]benzoic acid;2,2,2-trifluoroacetic acid is Cc1cnc(-c2cc(OC[C@H]3CNCCO3)cc(C(=O)O)c2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(5-methyl-1,3-thiazol-2-yl)-5-[[(2R)-morpholin-2-yl]methoxy]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is UMXSBFOPGBNRJC-PFEQFJNWSA-N. The full InChI is InChI=1S/C16H18N2O4S.C2HF3O2/c1-10-7-18-15(23-10)11-4-12(16(19)20)6-13(5-11)22-9-14-8-17-2-3-21-14;3-2(4,5)1(6)7/h4-7,14,17H,2-3,8-9H2,1H3,(H,19,20);(H,6,7)/t14-;/m1./s1.
What are the key properties of 3-(5-methyl-1,3-thiazol-2-yl)-5-[[(2R)-morpholin-2-yl]methoxy]benzoic acid;2,2,2-trifluoroacetic acid?
3-(5-methyl-1,3-thiazol-2-yl)-5-[[(2R)-morpholin-2-yl]methoxy]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 448.42 g/mol, XLogP of 2.82, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-1,3-thiazol-2-yl)-5-[[(2R)-morpholin-2-yl]methoxy]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 121397628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).