(3R)-4-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]morpholine-3-carboxylic acid

C17H17ClN2O5S — CID 125119514

About (3R)-4-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]morpholine-3-carboxylic acid

(3R)-4-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]morpholine-3-carboxylic acid (PubChem CID 125119514) has the molecular formula C17H17ClN2O5S and a molecular weight of 396.85 g/mol. Its IUPAC name is (3R)-4-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]morpholine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-4-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]morpholine-3-carboxylic acid
• PubChem CID: 125119514
• Molecular Formula: C17H17ClN2O5S
• Molecular Weight: 396.85 g/mol
• Exact Mass: 396.05
• IUPAC Name: (3R)-4-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]morpholine-3-carboxylic acid
• SMILES: Cc1nc(COc2ccc(Cl)cc2)sc1C(=O)N1CCOC[C@@H]1C(=O)O
• InChI: InChI=1S/C17H17ClN2O5S/c1-10-15(16(21)20-6-7-24-8-13(20)17(22)23)26-14(19-10)9-25-12-4-2-11(18)3-5-12/h2-5,13H,6-9H2,1H3,(H,22,23)/t13-/m1/s1
• InChIKey: XSIRWKAUWATUSY-CYBMUJFWSA-N
• XLogP: 2.61
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.85
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]morpholine-3-carboxylic acid?

The IUPAC name of (3R)-4-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]morpholine-3-carboxylic acid (CID 125119514) is (3R)-4-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]morpholine-3-carboxylic acid.

What is the SMILES notation for (3R)-4-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]morpholine-3-carboxylic acid?

The canonical SMILES for (3R)-4-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]morpholine-3-carboxylic acid is Cc1nc(COc2ccc(Cl)cc2)sc1C(=O)N1CCOC[C@@H]1C(=O)O.

What is the InChIKey of (3R)-4-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]morpholine-3-carboxylic acid?

The InChIKey is XSIRWKAUWATUSY-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H17ClN2O5S/c1-10-15(16(21)20-6-7-24-8-13(20)17(22)23)26-14(19-10)9-25-12-4-2-11(18)3-5-12/h2-5,13H,6-9H2,1H3,(H,22,23)/t13-/m1/s1.

What are the key properties of (3R)-4-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]morpholine-3-carboxylic acid?

(3R)-4-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]morpholine-3-carboxylic acid has a molecular weight of 396.85 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 125119514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).