2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]methylsulfanyl]acetic acid

C21H19ClN2O5S — CID 122191545

IUPAC2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]methylsulfanyl]acetic acid
SMILESCC(OC(=O)Nc1cnoc1-c1ccc(CSCC(=O)O)cc1)c1ccccc1Cl
InChIInChI=1S/C21H19ClN2O5S/c1-13(16-4-2-3-5-17(16)22)28-21(27)24-18-10-23-29-20(18)15-8-6-14(7-9-15)11-30-12-19(25)26/h2-10,13H,11-12H2,1H3,(H,24,27)(H,25,26)
InChIKeySQQWLSJDCOCUFE-UHFFFAOYSA-N
MW446.91 g/mol
LogP5.62
Rot. Bonds8

About 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]methylsulfanyl]acetic acid

2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]methylsulfanyl]acetic acid (PubChem CID 122191545) has the molecular formula C21H19ClN2O5S and a molecular weight of 446.91 g/mol. Its IUPAC name is 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]methylsulfanyl]acetic acid
PubChem CID122191545
Molecular FormulaC21H19ClN2O5S
Molecular Weight446.91 g/mol
Exact Mass446.07
IUPAC Name2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]methylsulfanyl]acetic acid
SMILESCC(OC(=O)Nc1cnoc1-c1ccc(CSCC(=O)O)cc1)c1ccccc1Cl
InChIInChI=1S/C21H19ClN2O5S/c1-13(16-4-2-3-5-17(16)22)28-21(27)24-18-10-23-29-20(18)15-8-6-14(7-9-15)11-30-12-19(25)26/h2-10,13H,11-12H2,1H3,(H,24,27)(H,25,26)
InChIKeySQQWLSJDCOCUFE-UHFFFAOYSA-N
XLogP5.62
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.91
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(((4-(4-(((1-(2-Chlorophenyl)ethoxy)carbonyl)amino)-3-methyl-5-isoxazolyl)phenyl)methyl)thio)propanoic acid
CID 10367662
AM-966
CID 46240292
3-(4-(4-((1-(2-Chlorophenyl)ethoxy)carbonylamino)-3-methyl-5-isoxazolyl)benzylsulfanyl)propanoic acid methyl ester
CID 9913405
2-(4-(4-((1-(2-Chlorophenyl)ethoxy)carbonyl)isoxazol-3-yl)phenethylthio)acetic acid
CID 11236547
3-(4-(4-((1-(2-Chlorocyclohex-1-enyl)ethoxy)carbonyl)isoxazol-3-yl)benzylthio)propanoic acid
CID 11305821
2-(4-(4-((1-(2-Chlorophenyl)ethoxy)carbonyl)isoxazol-3-yl)benzylthio)ethanesulfonic acid
CID 11340921
3-(4-(4-((1-(2-Chlorophenyl)ethoxy)carbonyl)isoxazol-3-yl)benzylthio)propanoic acid
CID 11374611
3-(4-(4-((1-(2-Chlorophenyl)ethoxy)carbonyl)isoxazol-3-yl)benzylsulfonyl)propanoic acid
CID 11409276
3-(4-(4-((1-(2-Chlorophenyl)ethoxy)carbonyl)isoxazol-5-yl)benzylthio)propanoic acid
CID 44441080
5-(4-(4-((1-(2-Chlorophenyl)ethoxy)carbonyl)isoxazol-3-yl)phenyl)pentanoic acid
CID 44441093
5-(4-(4-((1-(2-Chlorophenyl)ethoxy)carbonyl)isoxazol-3-yl)phenyl)-3,3-dimethylpentanoic acid
CID 44441096
3-[({4-[4-({[(1R)-1-(2-chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid
CID 40467027

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]methylsulfanyl]acetic acid (CID 122191545) is 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]methylsulfanyl]acetic acid is CC(OC(=O)Nc1cnoc1-c1ccc(CSCC(=O)O)cc1)c1ccccc1Cl.
What is the InChIKey of 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]methylsulfanyl]acetic acid?
The InChIKey is SQQWLSJDCOCUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O5S/c1-13(16-4-2-3-5-17(16)22)28-21(27)24-18-10-23-29-20(18)15-8-6-14(7-9-15)11-30-12-19(25)26/h2-10,13H,11-12H2,1H3,(H,24,27)(H,25,26).
What are the key properties of 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]methylsulfanyl]acetic acid?
2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]methylsulfanyl]acetic acid has a molecular weight of 446.91 g/mol, XLogP of 5.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]methylsulfanyl]acetic acid is sourced from PubChem (CID 122191545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).