5-[4-[(3-methoxy-3-oxopropyl)sulfanylmethyl]phenyl]-1,2-oxazole-4-carboxylic acid

C15H15NO5S — CID 68881466

IUPAC5-[4-[(3-methoxy-3-oxopropyl)sulfanylmethyl]phenyl]-1,2-oxazole-4-carboxylic acid
SMILESCOC(=O)CCSCc1ccc(-c2oncc2C(=O)O)cc1
InChIInChI=1S/C15H15NO5S/c1-20-13(17)6-7-22-9-10-2-4-11(5-3-10)14-12(15(18)19)8-16-21-14/h2-5,8H,6-7,9H2,1H3,(H,18,19)
InChIKeyMTPQKNOBSTWAMP-UHFFFAOYSA-N
MW321.35 g/mol
LogP2.84
Rot. Bonds7

About 5-[4-[(3-methoxy-3-oxopropyl)sulfanylmethyl]phenyl]-1,2-oxazole-4-carboxylic acid

5-[4-[(3-methoxy-3-oxopropyl)sulfanylmethyl]phenyl]-1,2-oxazole-4-carboxylic acid (PubChem CID 68881466) has the molecular formula C15H15NO5S and a molecular weight of 321.35 g/mol. Its IUPAC name is 5-[4-[(3-methoxy-3-oxopropyl)sulfanylmethyl]phenyl]-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[4-[(3-methoxy-3-oxopropyl)sulfanylmethyl]phenyl]-1,2-oxazole-4-carboxylic acid
PubChem CID68881466
Molecular FormulaC15H15NO5S
Molecular Weight321.35 g/mol
Exact Mass321.07
IUPAC Name5-[4-[(3-methoxy-3-oxopropyl)sulfanylmethyl]phenyl]-1,2-oxazole-4-carboxylic acid
SMILESCOC(=O)CCSCc1ccc(-c2oncc2C(=O)O)cc1
InChIInChI=1S/C15H15NO5S/c1-20-13(17)6-7-22-9-10-2-4-11(5-3-10)14-12(15(18)19)8-16-21-14/h2-5,8H,6-7,9H2,1H3,(H,18,19)
InChIKeyMTPQKNOBSTWAMP-UHFFFAOYSA-N
XLogP2.84
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3-methoxy-3-oxopropyl)sulfanylmethyl]phenyl]-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 5-[4-[(3-methoxy-3-oxopropyl)sulfanylmethyl]phenyl]-1,2-oxazole-4-carboxylic acid (CID 68881466) is 5-[4-[(3-methoxy-3-oxopropyl)sulfanylmethyl]phenyl]-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-[4-[(3-methoxy-3-oxopropyl)sulfanylmethyl]phenyl]-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 5-[4-[(3-methoxy-3-oxopropyl)sulfanylmethyl]phenyl]-1,2-oxazole-4-carboxylic acid is COC(=O)CCSCc1ccc(-c2oncc2C(=O)O)cc1.
What is the InChIKey of 5-[4-[(3-methoxy-3-oxopropyl)sulfanylmethyl]phenyl]-1,2-oxazole-4-carboxylic acid?
The InChIKey is MTPQKNOBSTWAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5S/c1-20-13(17)6-7-22-9-10-2-4-11(5-3-10)14-12(15(18)19)8-16-21-14/h2-5,8H,6-7,9H2,1H3,(H,18,19).
What are the key properties of 5-[4-[(3-methoxy-3-oxopropyl)sulfanylmethyl]phenyl]-1,2-oxazole-4-carboxylic acid?
5-[4-[(3-methoxy-3-oxopropyl)sulfanylmethyl]phenyl]-1,2-oxazole-4-carboxylic acid has a molecular weight of 321.35 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3-methoxy-3-oxopropyl)sulfanylmethyl]phenyl]-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 68881466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).