1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethylsulfanyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid

C23H24N2O5S2 — CID 21090658

IUPAC1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethylsulfanyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid
SMILESCc1oc(-c2ccccc2)nc1CCSc1ccc(S(=O)(=O)N2CCCC2C(=O)O)cc1
InChIInChI=1S/C23H24N2O5S2/c1-16-20(24-22(30-16)17-6-3-2-4-7-17)13-15-31-18-9-11-19(12-10-18)32(28,29)25-14-5-8-21(25)23(26)27/h2-4,6-7,9-12,21H,5,8,13-15H2,1H3,(H,26,27)
InChIKeyPWIFTHPKAIBDCN-UHFFFAOYSA-N
MW472.59 g/mol
LogP4.22
Rot. Bonds8

About 1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethylsulfanyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid

1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethylsulfanyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 21090658) has the molecular formula C23H24N2O5S2 and a molecular weight of 472.59 g/mol. Its IUPAC name is 1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethylsulfanyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethylsulfanyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid
PubChem CID21090658
Molecular FormulaC23H24N2O5S2
Molecular Weight472.59 g/mol
Exact Mass472.11
IUPAC Name1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethylsulfanyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid
SMILESCc1oc(-c2ccccc2)nc1CCSc1ccc(S(=O)(=O)N2CCCC2C(=O)O)cc1
InChIInChI=1S/C23H24N2O5S2/c1-16-20(24-22(30-16)17-6-3-2-4-7-17)13-15-31-18-9-11-19(12-10-18)32(28,29)25-14-5-8-21(25)23(26)27/h2-4,6-7,9-12,21H,5,8,13-15H2,1H3,(H,26,27)
InChIKeyPWIFTHPKAIBDCN-UHFFFAOYSA-N
XLogP4.22
TPSA100.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethylsulfanyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

[(2R)-1-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate
CID 69354200
(2R)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 10195981
1-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 87399686
1-(4-phenylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 23381612
ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 143806899
(3S)-2-methyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 10111117
(2S,7S)-1-(4-methoxyphenoxy)carbonyl-7-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]azepane-2-carboxylic acid
CID 58693750
(2S)-1-(benzenesulfonyl)-N-[2-(4-methylphenyl)sulfanylethyl]pyrrolidine-2-carboxamide
CID 2226544
1-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]piperidine-3-carboxylic acid
CID 119167546
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 46688863
(2S)-1-(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 119365014
1-(4-propylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 43237854

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethylsulfanyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethylsulfanyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid (CID 21090658) is 1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethylsulfanyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethylsulfanyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethylsulfanyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid is Cc1oc(-c2ccccc2)nc1CCSc1ccc(S(=O)(=O)N2CCCC2C(=O)O)cc1.
What is the InChIKey of 1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethylsulfanyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is PWIFTHPKAIBDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5S2/c1-16-20(24-22(30-16)17-6-3-2-4-7-17)13-15-31-18-9-11-19(12-10-18)32(28,29)25-14-5-8-21(25)23(26)27/h2-4,6-7,9-12,21H,5,8,13-15H2,1H3,(H,26,27).
What are the key properties of 1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethylsulfanyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid?
1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethylsulfanyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 472.59 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethylsulfanyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 21090658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).