2-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-4-methoxybutanoic acid

C17H19ClN2O5S — CID 120703125

IUPAC2-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)c1sc(COc2ccc(Cl)cc2)nc1C)C(=O)O
InChIInChI=1S/C17H19ClN2O5S/c1-10-15(16(21)20-13(17(22)23)7-8-24-2)26-14(19-10)9-25-12-5-3-11(18)4-6-12/h3-6,13H,7-9H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyPZJFPONIHNZMAG-UHFFFAOYSA-N
MW398.87 g/mol
LogP2.90
Rot. Bonds9

About 2-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-4-methoxybutanoic acid

2-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-4-methoxybutanoic acid (PubChem CID 120703125) has the molecular formula C17H19ClN2O5S and a molecular weight of 398.87 g/mol. Its IUPAC name is 2-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-4-methoxybutanoic acid
PubChem CID120703125
Molecular FormulaC17H19ClN2O5S
Molecular Weight398.87 g/mol
Exact Mass398.07
IUPAC Name2-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)c1sc(COc2ccc(Cl)cc2)nc1C)C(=O)O
InChIInChI=1S/C17H19ClN2O5S/c1-10-15(16(21)20-13(17(22)23)7-8-24-2)26-14(19-10)9-25-12-5-3-11(18)4-6-12/h3-6,13H,7-9H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyPZJFPONIHNZMAG-UHFFFAOYSA-N
XLogP2.90
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.87
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-4-methoxybutanoic acid?
The IUPAC name of 2-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-4-methoxybutanoic acid (CID 120703125) is 2-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-4-methoxybutanoic acid.
What is the SMILES notation for 2-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-4-methoxybutanoic acid?
The canonical SMILES for 2-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-4-methoxybutanoic acid is COCCC(NC(=O)c1sc(COc2ccc(Cl)cc2)nc1C)C(=O)O.
What is the InChIKey of 2-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-4-methoxybutanoic acid?
The InChIKey is PZJFPONIHNZMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O5S/c1-10-15(16(21)20-13(17(22)23)7-8-24-2)26-14(19-10)9-25-12-5-3-11(18)4-6-12/h3-6,13H,7-9H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 2-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-4-methoxybutanoic acid?
2-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-4-methoxybutanoic acid has a molecular weight of 398.87 g/mol, XLogP of 2.90, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-4-methoxybutanoic acid is sourced from PubChem (CID 120703125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).