2-[4-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]methylsulfanyl]phenyl]acetic acid

C28H25ClN2O5S — CID 50923948

IUPAC2-[4-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]methylsulfanyl]phenyl]acetic acid
SMILESCc1onc(-c2ccc(CSc3ccc(CC(=O)O)cc3)cc2)c1NC(=O)OC(C)c1ccccc1Cl
InChIInChI=1S/C28H25ClN2O5S/c1-17(23-5-3-4-6-24(23)29)35-28(34)30-26-18(2)36-31-27(26)21-11-7-20(8-12-21)16-37-22-13-9-19(10-14-22)15-25(32)33/h3-14,17H,15-16H2,1-2H3,(H,30,34)(H,32,33)
InChIKeyMASQQWAXAJKJEO-UHFFFAOYSA-N
MW537.04 g/mol
LogP7.53
Rot. Bonds9

About 2-[4-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]methylsulfanyl]phenyl]acetic acid

2-[4-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]methylsulfanyl]phenyl]acetic acid (PubChem CID 50923948) has the molecular formula C28H25ClN2O5S and a molecular weight of 537.04 g/mol. Its IUPAC name is 2-[4-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]methylsulfanyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]methylsulfanyl]phenyl]acetic acid
PubChem CID50923948
Molecular FormulaC28H25ClN2O5S
Molecular Weight537.04 g/mol
Exact Mass536.12
IUPAC Name2-[4-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]methylsulfanyl]phenyl]acetic acid
SMILESCc1onc(-c2ccc(CSc3ccc(CC(=O)O)cc3)cc2)c1NC(=O)OC(C)c1ccccc1Cl
InChIInChI=1S/C28H25ClN2O5S/c1-17(23-5-3-4-6-24(23)29)35-28(34)30-26-18(2)36-31-27(26)21-11-7-20(8-12-21)16-37-22-13-9-19(10-14-22)15-25(32)33/h3-14,17H,15-16H2,1-2H3,(H,30,34)(H,32,33)
InChIKeyMASQQWAXAJKJEO-UHFFFAOYSA-N
XLogP7.53
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.04
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]methylsulfanyl]phenyl]acetic acid with MolForge

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Related Compounds

2-[4-[4-[4-[1-(2,6-dichlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid
CID 50923684
2-[4-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid
CID 66964029
2-[4-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]phenyl]acetic acid
CID 70875811
2-[4-[[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]phenyl]acetic acid
CID 58539409
2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenoxy]phenyl]acetic acid
CID 68754872
2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methylfuran-3-yl]phenyl]phenyl]acetic acid
CID 71266603
3-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]benzoic acid
CID 50924094
ethyl 2-[4-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]sulfanylphenyl]acetate
CID 66963987
2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]propanoic acid
CID 22279646
[(1R)-1-(2-bromophenyl)ethyl] N-(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbamate
CID 59074061
2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-ethyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]acetic acid
CID 22279566
2-[4-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]thieno[3,2-c]pyridin-4-yl]phenyl]acetic acid
CID 71265838

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]methylsulfanyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]methylsulfanyl]phenyl]acetic acid (CID 50923948) is 2-[4-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]methylsulfanyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]methylsulfanyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]methylsulfanyl]phenyl]acetic acid is Cc1onc(-c2ccc(CSc3ccc(CC(=O)O)cc3)cc2)c1NC(=O)OC(C)c1ccccc1Cl.
What is the InChIKey of 2-[4-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]methylsulfanyl]phenyl]acetic acid?
The InChIKey is MASQQWAXAJKJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN2O5S/c1-17(23-5-3-4-6-24(23)29)35-28(34)30-26-18(2)36-31-27(26)21-11-7-20(8-12-21)16-37-22-13-9-19(10-14-22)15-25(32)33/h3-14,17H,15-16H2,1-2H3,(H,30,34)(H,32,33).
What are the key properties of 2-[4-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]methylsulfanyl]phenyl]acetic acid?
2-[4-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]methylsulfanyl]phenyl]acetic acid has a molecular weight of 537.04 g/mol, XLogP of 7.53, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]methylsulfanyl]phenyl]acetic acid is sourced from PubChem (CID 50923948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).