2-[2-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]phenyl]ethylsulfanyl]acetic acid

C22H21ClN2O5S — CID 11236547

IUPAC2-[2-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]phenyl]ethylsulfanyl]acetic acid
SMILESCC(OC(=O)Nc1conc1-c1ccc(CCSCC(=O)O)cc1)c1ccccc1Cl
InChIInChI=1S/C22H21ClN2O5S/c1-14(17-4-2-3-5-18(17)23)30-22(28)24-19-12-29-25-21(19)16-8-6-15(7-9-16)10-11-31-13-20(26)27/h2-9,12,14H,10-11,13H2,1H3,(H,24,28)(H,26,27)
InChIKeyCPRHYQZJJSPUOG-UHFFFAOYSA-N
MW460.94 g/mol
LogP5.66
Rot. Bonds9

About 2-[2-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]phenyl]ethylsulfanyl]acetic acid

2-[2-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]phenyl]ethylsulfanyl]acetic acid (PubChem CID 11236547) has the molecular formula C22H21ClN2O5S and a molecular weight of 460.94 g/mol. Its IUPAC name is 2-[2-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]phenyl]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]phenyl]ethylsulfanyl]acetic acid
PubChem CID11236547
Molecular FormulaC22H21ClN2O5S
Molecular Weight460.94 g/mol
Exact Mass460.09
IUPAC Name2-[2-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]phenyl]ethylsulfanyl]acetic acid
SMILESCC(OC(=O)Nc1conc1-c1ccc(CCSCC(=O)O)cc1)c1ccccc1Cl
InChIInChI=1S/C22H21ClN2O5S/c1-14(17-4-2-3-5-18(17)23)30-22(28)24-19-12-29-25-21(19)16-8-6-15(7-9-16)10-11-31-13-20(26)27/h2-9,12,14H,10-11,13H2,1H3,(H,24,28)(H,26,27)
InChIKeyCPRHYQZJJSPUOG-UHFFFAOYSA-N
XLogP5.66
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.94
LogP ≤ 55.66
H-Bond Donors ≤ 52
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 2-[2-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]phenyl]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]phenyl]ethylsulfanyl]acetic acid (CID 11236547) is 2-[2-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]phenyl]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]phenyl]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]phenyl]ethylsulfanyl]acetic acid is CC(OC(=O)Nc1conc1-c1ccc(CCSCC(=O)O)cc1)c1ccccc1Cl.
What is the InChIKey of 2-[2-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]phenyl]ethylsulfanyl]acetic acid?
The InChIKey is CPRHYQZJJSPUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O5S/c1-14(17-4-2-3-5-18(17)23)30-22(28)24-19-12-29-25-21(19)16-8-6-15(7-9-16)10-11-31-13-20(26)27/h2-9,12,14H,10-11,13H2,1H3,(H,24,28)(H,26,27).
What are the key properties of 2-[2-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]phenyl]ethylsulfanyl]acetic acid?
2-[2-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]phenyl]ethylsulfanyl]acetic acid has a molecular weight of 460.94 g/mol, XLogP of 5.66, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]phenyl]ethylsulfanyl]acetic acid is sourced from PubChem (CID 11236547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).