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

C22H19ClN2O3S — CID 16746039

IUPACmethyl 4-[5-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-5-methyl-4H-1,2-oxazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(C2=NOC(C)(c3sc(-c4ccc(Cl)cc4)nc3C)C2)cc1
InChIInChI=1S/C22H19ClN2O3S/c1-13-19(29-20(24-13)15-8-10-17(23)11-9-15)22(2)12-18(25-28-22)14-4-6-16(7-5-14)21(26)27-3/h4-11H,12H2,1-3H3
InChIKeyDIAFXVJJVAKDRY-UHFFFAOYSA-N
MW426.93 g/mol
LogP5.60
Rot. Bonds4

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

methyl 4-[5-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-5-methyl-4H-1,2-oxazol-3-yl]benzoate (PubChem CID 16746039) has the molecular formula C22H19ClN2O3S and a molecular weight of 426.93 g/mol. Its IUPAC name is methyl 4-[5-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-5-methyl-4H-1,2-oxazol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-5-methyl-4H-1,2-oxazol-3-yl]benzoate
PubChem CID16746039
Molecular FormulaC22H19ClN2O3S
Molecular Weight426.93 g/mol
Exact Mass426.08
IUPAC Namemethyl 4-[5-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-5-methyl-4H-1,2-oxazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(C2=NOC(C)(c3sc(-c4ccc(Cl)cc4)nc3C)C2)cc1
InChIInChI=1S/C22H19ClN2O3S/c1-13-19(29-20(24-13)15-8-10-17(23)11-9-15)22(2)12-18(25-28-22)14-4-6-16(7-5-14)21(26)27-3/h4-11H,12H2,1-3H3
InChIKeyDIAFXVJJVAKDRY-UHFFFAOYSA-N
XLogP5.60
TPSA60.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.93
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-5-methyl-4H-1,2-oxazol-3-yl]benzoate?
The IUPAC name of methyl 4-[5-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-5-methyl-4H-1,2-oxazol-3-yl]benzoate (CID 16746039) is methyl 4-[5-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-5-methyl-4H-1,2-oxazol-3-yl]benzoate.
What is the SMILES notation for methyl 4-[5-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-5-methyl-4H-1,2-oxazol-3-yl]benzoate?
The canonical SMILES for methyl 4-[5-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-5-methyl-4H-1,2-oxazol-3-yl]benzoate is COC(=O)c1ccc(C2=NOC(C)(c3sc(-c4ccc(Cl)cc4)nc3C)C2)cc1.
What is the InChIKey of methyl 4-[5-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-5-methyl-4H-1,2-oxazol-3-yl]benzoate?
The InChIKey is DIAFXVJJVAKDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O3S/c1-13-19(29-20(24-13)15-8-10-17(23)11-9-15)22(2)12-18(25-28-22)14-4-6-16(7-5-14)21(26)27-3/h4-11H,12H2,1-3H3.
What are the key properties of methyl 4-[5-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-5-methyl-4H-1,2-oxazol-3-yl]benzoate?
methyl 4-[5-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-5-methyl-4H-1,2-oxazol-3-yl]benzoate has a molecular weight of 426.93 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-5-methyl-4H-1,2-oxazol-3-yl]benzoate is sourced from PubChem (CID 16746039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).