2-[2-[[4-[4-(2-chloro-N-ethoxycarbonylanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]methylsulfonyl]phenyl]acetic acid

C28H25ClN2O7S — CID 66963811

IUPAC2-[2-[[4-[4-(2-chloro-N-ethoxycarbonylanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]methylsulfonyl]phenyl]acetic acid
SMILESCCOC(=O)N(c1ccccc1Cl)c1c(-c2ccc(CS(=O)(=O)c3ccccc3CC(=O)O)cc2)noc1C
InChIInChI=1S/C28H25ClN2O7S/c1-3-37-28(34)31(23-10-6-5-9-22(23)29)27-18(2)38-30-26(27)20-14-12-19(13-15-20)17-39(35,36)24-11-7-4-8-21(24)16-25(32)33/h4-15H,3,16-17H2,1-2H3,(H,32,33)
InChIKeyZKSGZHUZDJHEHM-UHFFFAOYSA-N
MW569.04 g/mol
LogP6.20
Rot. Bonds9

About 2-[2-[[4-[4-(2-chloro-N-ethoxycarbonylanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]methylsulfonyl]phenyl]acetic acid

2-[2-[[4-[4-(2-chloro-N-ethoxycarbonylanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]methylsulfonyl]phenyl]acetic acid (PubChem CID 66963811) has the molecular formula C28H25ClN2O7S and a molecular weight of 569.04 g/mol. Its IUPAC name is 2-[2-[[4-[4-(2-chloro-N-ethoxycarbonylanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]methylsulfonyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[4-(2-chloro-N-ethoxycarbonylanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]methylsulfonyl]phenyl]acetic acid
PubChem CID66963811
Molecular FormulaC28H25ClN2O7S
Molecular Weight569.04 g/mol
Exact Mass568.11
IUPAC Name2-[2-[[4-[4-(2-chloro-N-ethoxycarbonylanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]methylsulfonyl]phenyl]acetic acid
SMILESCCOC(=O)N(c1ccccc1Cl)c1c(-c2ccc(CS(=O)(=O)c3ccccc3CC(=O)O)cc2)noc1C
InChIInChI=1S/C28H25ClN2O7S/c1-3-37-28(34)31(23-10-6-5-9-22(23)29)27-18(2)38-30-26(27)20-14-12-19(13-15-20)17-39(35,36)24-11-7-4-8-21(24)16-25(32)33/h4-15H,3,16-17H2,1-2H3,(H,32,33)
InChIKeyZKSGZHUZDJHEHM-UHFFFAOYSA-N
XLogP6.20
TPSA127.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.04
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[2-[[4-[4-(2-chloro-N-ethoxycarbonylanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]methylsulfonyl]phenyl]acetic acid with MolForge

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Related Compounds

2-[3-[4-(2-chloro-N-ethoxycarbonylanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]benzoic acid
CID 66963972
6-[3-[4-(2-chloro-N-ethoxycarbonylanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]pyridine-2-carboxylic acid
CID 66963946
4-chloro-3-[[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]benzoic acid
CID 68752838
2-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]benzoic acid
CID 67368384
2-[4-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid
CID 67367595
ethyl 2-[4-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-2-methylpropanoate
CID 67369856
methyl 2-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]benzoate
CID 67368189
methyl 5-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]pyridine-2-carboxylate
CID 68755255
4-[3-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid
CID 68753144
1-[4-[4-[4-[cyclobutyl(ethoxycarbonyl)amino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 66964579
2-[4-[4-[4-[2-[(2-chlorophenyl)methoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
CID 58539394
2-[2-[(2-methylphenyl)sulfonylmethyl]phenyl]acetic acid
CID 115461297

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[4-(2-chloro-N-ethoxycarbonylanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]methylsulfonyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[[4-[4-(2-chloro-N-ethoxycarbonylanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]methylsulfonyl]phenyl]acetic acid (CID 66963811) is 2-[2-[[4-[4-(2-chloro-N-ethoxycarbonylanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]methylsulfonyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[4-(2-chloro-N-ethoxycarbonylanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]methylsulfonyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[4-[4-(2-chloro-N-ethoxycarbonylanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]methylsulfonyl]phenyl]acetic acid is CCOC(=O)N(c1ccccc1Cl)c1c(-c2ccc(CS(=O)(=O)c3ccccc3CC(=O)O)cc2)noc1C.
What is the InChIKey of 2-[2-[[4-[4-(2-chloro-N-ethoxycarbonylanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]methylsulfonyl]phenyl]acetic acid?
The InChIKey is ZKSGZHUZDJHEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN2O7S/c1-3-37-28(34)31(23-10-6-5-9-22(23)29)27-18(2)38-30-26(27)20-14-12-19(13-15-20)17-39(35,36)24-11-7-4-8-21(24)16-25(32)33/h4-15H,3,16-17H2,1-2H3,(H,32,33).
What are the key properties of 2-[2-[[4-[4-(2-chloro-N-ethoxycarbonylanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]methylsulfonyl]phenyl]acetic acid?
2-[2-[[4-[4-(2-chloro-N-ethoxycarbonylanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]methylsulfonyl]phenyl]acetic acid has a molecular weight of 569.04 g/mol, XLogP of 6.20, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[4-(2-chloro-N-ethoxycarbonylanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]methylsulfonyl]phenyl]acetic acid is sourced from PubChem (CID 66963811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).