(Z)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-methylsulfanylprop-2-enoic acid

C22H21NO4S — CID 15230617

IUPAC(Z)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-methylsulfanylprop-2-enoic acid
SMILESCS/C(=C\c1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIInChI=1S/C22H21NO4S/c1-15-19(23-21(27-15)17-6-4-3-5-7-17)12-13-26-18-10-8-16(9-11-18)14-20(28-2)22(24)25/h3-11,14H,12-13H2,1-2H3,(H,24,25)/b20-14-
InChIKeyRITHGVWETJCXKX-ZHZULCJRSA-N
MW395.48 g/mol
LogP5.06
Rot. Bonds8

About (Z)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-methylsulfanylprop-2-enoic acid

(Z)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-methylsulfanylprop-2-enoic acid (PubChem CID 15230617) has the molecular formula C22H21NO4S and a molecular weight of 395.48 g/mol. Its IUPAC name is (Z)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-methylsulfanylprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-methylsulfanylprop-2-enoic acid
PubChem CID15230617
Molecular FormulaC22H21NO4S
Molecular Weight395.48 g/mol
Exact Mass395.12
IUPAC Name(Z)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-methylsulfanylprop-2-enoic acid
SMILESCS/C(=C\c1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIInChI=1S/C22H21NO4S/c1-15-19(23-21(27-15)17-6-4-3-5-7-17)12-13-26-18-10-8-16(9-11-18)14-20(28-2)22(24)25/h3-11,14H,12-13H2,1-2H3,(H,24,25)/b20-14-
InChIKeyRITHGVWETJCXKX-ZHZULCJRSA-N
XLogP5.06
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.48
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-methylsulfanylprop-2-enoic acid with MolForge

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Related Compounds

S-[(Z)-3-amino-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-3-oxoprop-1-en-2-yl] methanethioate;ethane
CID 143214888
methyl 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enoate
CID 54227540
5-methyl-2-phenyl-4-[2-[4-(2-propylsulfanylprop-1-enyl)phenoxy]ethyl]-1,3-oxazole
CID 57278684
dimethyl 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methylidene]propanedioate;dimethyl propanedioate;4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]benzaldehyde
CID 91136634
2,2-dimethyl-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methylidene]-1,3-dioxane-4,6-dione
CID 59948194
(2E)-4-(4-azatricyclo[5.2.2.02,6]undecan-4-yl)-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methylidene]-4-oxobutanoic acid
CID 139845711
4-[2-[4-(chloromethyl)phenoxy]ethyl]-5-methyl-2-phenyl-1,3-oxazole
CID 11809594
2-[carboxymethyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid
CID 11189438
3-amino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy](1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]methyl]-3-oxopropanoic acid
CID 10862268
dimethyl 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]propanedioate
CID 6918417
ethyl 2-methyl-2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenoxy]propanoate
CID 11025958
methyl 2-methyl-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate
CID 59948196

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-methylsulfanylprop-2-enoic acid?
The IUPAC name of (Z)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-methylsulfanylprop-2-enoic acid (CID 15230617) is (Z)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-methylsulfanylprop-2-enoic acid.
What is the SMILES notation for (Z)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-methylsulfanylprop-2-enoic acid?
The canonical SMILES for (Z)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-methylsulfanylprop-2-enoic acid is CS/C(=C\c1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O.
What is the InChIKey of (Z)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-methylsulfanylprop-2-enoic acid?
The InChIKey is RITHGVWETJCXKX-ZHZULCJRSA-N. The full InChI is InChI=1S/C22H21NO4S/c1-15-19(23-21(27-15)17-6-4-3-5-7-17)12-13-26-18-10-8-16(9-11-18)14-20(28-2)22(24)25/h3-11,14H,12-13H2,1-2H3,(H,24,25)/b20-14-.
What are the key properties of (Z)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-methylsulfanylprop-2-enoic acid?
(Z)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-methylsulfanylprop-2-enoic acid has a molecular weight of 395.48 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-methylsulfanylprop-2-enoic acid is sourced from PubChem (CID 15230617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).