methyl 4-[5-methyl-5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4H-1,2-oxazol-3-yl]benzoate

C22H20N2O3S — CID 16746113

IUPACmethyl 4-[5-methyl-5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4H-1,2-oxazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(C2=NOC(C)(c3sc(-c4ccccc4)nc3C)C2)cc1
InChIInChI=1S/C22H20N2O3S/c1-14-19(28-20(23-14)16-7-5-4-6-8-16)22(2)13-18(24-27-22)15-9-11-17(12-10-15)21(25)26-3/h4-12H,13H2,1-3H3
InChIKeyQEHUCFFOJIRCTI-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.94
Rot. Bonds4

About methyl 4-[5-methyl-5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4H-1,2-oxazol-3-yl]benzoate

methyl 4-[5-methyl-5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4H-1,2-oxazol-3-yl]benzoate (PubChem CID 16746113) has the molecular formula C22H20N2O3S and a molecular weight of 392.48 g/mol. Its IUPAC name is methyl 4-[5-methyl-5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4H-1,2-oxazol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-methyl-5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4H-1,2-oxazol-3-yl]benzoate
PubChem CID16746113
Molecular FormulaC22H20N2O3S
Molecular Weight392.48 g/mol
Exact Mass392.12
IUPAC Namemethyl 4-[5-methyl-5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4H-1,2-oxazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(C2=NOC(C)(c3sc(-c4ccccc4)nc3C)C2)cc1
InChIInChI=1S/C22H20N2O3S/c1-14-19(28-20(23-14)16-7-5-4-6-8-16)22(2)13-18(24-27-22)15-9-11-17(12-10-15)21(25)26-3/h4-12H,13H2,1-3H3
InChIKeyQEHUCFFOJIRCTI-UHFFFAOYSA-N
XLogP4.94
TPSA60.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-methyl-5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4H-1,2-oxazol-3-yl]benzoate?
The IUPAC name of methyl 4-[5-methyl-5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4H-1,2-oxazol-3-yl]benzoate (CID 16746113) is methyl 4-[5-methyl-5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4H-1,2-oxazol-3-yl]benzoate.
What is the SMILES notation for methyl 4-[5-methyl-5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4H-1,2-oxazol-3-yl]benzoate?
The canonical SMILES for methyl 4-[5-methyl-5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4H-1,2-oxazol-3-yl]benzoate is COC(=O)c1ccc(C2=NOC(C)(c3sc(-c4ccccc4)nc3C)C2)cc1.
What is the InChIKey of methyl 4-[5-methyl-5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4H-1,2-oxazol-3-yl]benzoate?
The InChIKey is QEHUCFFOJIRCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S/c1-14-19(28-20(23-14)16-7-5-4-6-8-16)22(2)13-18(24-27-22)15-9-11-17(12-10-15)21(25)26-3/h4-12H,13H2,1-3H3.
What are the key properties of methyl 4-[5-methyl-5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4H-1,2-oxazol-3-yl]benzoate?
methyl 4-[5-methyl-5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4H-1,2-oxazol-3-yl]benzoate has a molecular weight of 392.48 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-methyl-5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4H-1,2-oxazol-3-yl]benzoate is sourced from PubChem (CID 16746113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).