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

C23H23ClN2O5S — CID 22279566

IUPAC2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-ethyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]acetic acid
SMILESCCc1noc(-c2ccc(CSCC(=O)O)cc2)c1NC(=O)OC(C)c1ccccc1Cl
InChIInChI=1S/C23H23ClN2O5S/c1-3-19-21(25-23(29)30-14(2)17-6-4-5-7-18(17)24)22(31-26-19)16-10-8-15(9-11-16)12-32-13-20(27)28/h4-11,14H,3,12-13H2,1-2H3,(H,25,29)(H,27,28)
InChIKeyDHFQQRQUHVPEAY-UHFFFAOYSA-N
MW474.97 g/mol
LogP6.18
Rot. Bonds9

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

2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-ethyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]acetic acid (PubChem CID 22279566) has the molecular formula C23H23ClN2O5S and a molecular weight of 474.97 g/mol. Its IUPAC name is 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-ethyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-ethyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]acetic acid
PubChem CID22279566
Molecular FormulaC23H23ClN2O5S
Molecular Weight474.97 g/mol
Exact Mass474.10
IUPAC Name2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-ethyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]acetic acid
SMILESCCc1noc(-c2ccc(CSCC(=O)O)cc2)c1NC(=O)OC(C)c1ccccc1Cl
InChIInChI=1S/C23H23ClN2O5S/c1-3-19-21(25-23(29)30-14(2)17-6-4-5-7-18(17)24)22(31-26-19)16-10-8-15(9-11-16)12-32-13-20(27)28/h4-11,14H,3,12-13H2,1-2H3,(H,25,29)(H,27,28)
InChIKeyDHFQQRQUHVPEAY-UHFFFAOYSA-N
XLogP6.18
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.97
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-(2-chlorophenyl)ethyl N-[3-methyl-5-[4-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]phenyl]-1,2-oxazol-4-yl]carbamate
CID 22279594
2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]propanoic acid
CID 22279646
3-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid
CID 46240006
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-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenoxy]phenyl]acetic acid
CID 68754872
2-[2-[2-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]sulfanylacetic acid
CID 46239987
4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoic acid
CID 90427142
2-[4-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]methylsulfanyl]phenyl]acetic acid
CID 50923948
3-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]imidazole-4-carboxylic acid
CID 68752160
1-(2-chlorophenyl)ethyl N-[5-(6-chloro-3-pyridinyl)-3-methyl-1,2-oxazol-4-yl]carbamate
CID 22279640
2-[[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]butanoic acid
CID 68885888
1-(2-chlorophenyl)ethyl N-[5-(4-cyanophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate
CID 22279580

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-ethyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-ethyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]acetic acid (CID 22279566) is 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-ethyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-ethyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-ethyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]acetic acid is CCc1noc(-c2ccc(CSCC(=O)O)cc2)c1NC(=O)OC(C)c1ccccc1Cl.
What is the InChIKey of 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-ethyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]acetic acid?
The InChIKey is DHFQQRQUHVPEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O5S/c1-3-19-21(25-23(29)30-14(2)17-6-4-5-7-18(17)24)22(31-26-19)16-10-8-15(9-11-16)12-32-13-20(27)28/h4-11,14H,3,12-13H2,1-2H3,(H,25,29)(H,27,28).
What are the key properties of 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-ethyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]acetic acid?
2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-ethyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]acetic acid has a molecular weight of 474.97 g/mol, XLogP of 6.18, 9 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]-3-ethyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]acetic acid is sourced from PubChem (CID 22279566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).