3-(2,6-dichlorophenyl)-4-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole

C21H16Cl2N2O3S — CID 2747344

IUPAC3-(2,6-dichlorophenyl)-4-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole
SMILESCOc1ccccc1OCc1nc(-c2c(-c3c(Cl)cccc3Cl)noc2C)cs1
InChIInChI=1S/C21H16Cl2N2O3S/c1-12-19(21(25-28-12)20-13(22)6-5-7-14(20)23)15-11-29-18(24-15)10-27-17-9-4-3-8-16(17)26-2/h3-9,11H,10H2,1-2H3
InChIKeyYNJSIVKBUNSHCF-UHFFFAOYSA-N
MW447.34 g/mol
LogP6.67
Rot. Bonds6

About 3-(2,6-dichlorophenyl)-4-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole

3-(2,6-dichlorophenyl)-4-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole (PubChem CID 2747344) has the molecular formula C21H16Cl2N2O3S and a molecular weight of 447.34 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-4-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-4-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole
PubChem CID2747344
Molecular FormulaC21H16Cl2N2O3S
Molecular Weight447.34 g/mol
Exact Mass446.03
IUPAC Name3-(2,6-dichlorophenyl)-4-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole
SMILESCOc1ccccc1OCc1nc(-c2c(-c3c(Cl)cccc3Cl)noc2C)cs1
InChIInChI=1S/C21H16Cl2N2O3S/c1-12-19(21(25-28-12)20-13(22)6-5-7-14(20)23)15-11-29-18(24-15)10-27-17-9-4-3-8-16(17)26-2/h3-9,11H,10H2,1-2H3
InChIKeyYNJSIVKBUNSHCF-UHFFFAOYSA-N
XLogP6.67
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.34
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-4-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole?
The IUPAC name of 3-(2,6-dichlorophenyl)-4-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole (CID 2747344) is 3-(2,6-dichlorophenyl)-4-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-4-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole?
The canonical SMILES for 3-(2,6-dichlorophenyl)-4-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole is COc1ccccc1OCc1nc(-c2c(-c3c(Cl)cccc3Cl)noc2C)cs1.
What is the InChIKey of 3-(2,6-dichlorophenyl)-4-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole?
The InChIKey is YNJSIVKBUNSHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N2O3S/c1-12-19(21(25-28-12)20-13(22)6-5-7-14(20)23)15-11-29-18(24-15)10-27-17-9-4-3-8-16(17)26-2/h3-9,11H,10H2,1-2H3.
What are the key properties of 3-(2,6-dichlorophenyl)-4-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole?
3-(2,6-dichlorophenyl)-4-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole has a molecular weight of 447.34 g/mol, XLogP of 6.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichlorophenyl)-4-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole is sourced from PubChem (CID 2747344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).