2-(2,6-difluorophenyl)-8-(4-methoxyphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole

C21H14F2N2O2S — CID 24789516

IUPAC2-(2,6-difluorophenyl)-8-(4-methoxyphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole
SMILESCOc1ccc(-c2noc3c2-c2nc(-c4c(F)cccc4F)sc2CC3)cc1
InChIInChI=1S/C21H14F2N2O2S/c1-26-12-7-5-11(6-8-12)19-18-15(27-25-19)9-10-16-20(18)24-21(28-16)17-13(22)3-2-4-14(17)23/h2-8H,9-10H2,1H3
InChIKeyZRNXSQVLNPYXON-UHFFFAOYSA-N
MW396.42 g/mol
LogP5.52
Rot. Bonds3

About 2-(2,6-difluorophenyl)-8-(4-methoxyphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole

2-(2,6-difluorophenyl)-8-(4-methoxyphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole (PubChem CID 24789516) has the molecular formula C21H14F2N2O2S and a molecular weight of 396.42 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-8-(4-methoxyphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-8-(4-methoxyphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole
PubChem CID24789516
Molecular FormulaC21H14F2N2O2S
Molecular Weight396.42 g/mol
Exact Mass396.07
IUPAC Name2-(2,6-difluorophenyl)-8-(4-methoxyphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole
SMILESCOc1ccc(-c2noc3c2-c2nc(-c4c(F)cccc4F)sc2CC3)cc1
InChIInChI=1S/C21H14F2N2O2S/c1-26-12-7-5-11(6-8-12)19-18-15(27-25-19)9-10-16-20(18)24-21(28-16)17-13(22)3-2-4-14(17)23/h2-8H,9-10H2,1H3
InChIKeyZRNXSQVLNPYXON-UHFFFAOYSA-N
XLogP5.52
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.42
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

8-(4-Methoxyphenyl)-2-(2-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole
CID 24747776
8-(4-Methoxyphenyl)-2-propan-2-yl-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole
CID 24747779
2-(4-Bromophenyl)-8-(4-methoxyphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole
CID 24747812
2-(2-Fluorophenyl)-8-(4-methoxyphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole
CID 24789515
8-(4-Methoxyphenyl)-2-(3-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole
CID 24789517
2-Cyclohexyl-8-(4-methoxyphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole
CID 24789518
8-(4-Methoxyphenyl)-2-phenyl-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole
CID 24747813
2-(4-Chlorophenyl)-8-(4-methoxyphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole
CID 24789519
8-(4-Bromophenyl)-2-(3-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole
CID 24793374
8-(3-Nitrophenyl)-2-propan-2-yl-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole
CID 23641009
8-(3-Nitrophenyl)-2-propyl-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole
CID 23641010
8-(4-Chlorophenyl)-2-(2-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole
CID 23641036

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-8-(4-methoxyphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole?
The IUPAC name of 2-(2,6-difluorophenyl)-8-(4-methoxyphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole (CID 24789516) is 2-(2,6-difluorophenyl)-8-(4-methoxyphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole.
What is the SMILES notation for 2-(2,6-difluorophenyl)-8-(4-methoxyphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole?
The canonical SMILES for 2-(2,6-difluorophenyl)-8-(4-methoxyphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole is COc1ccc(-c2noc3c2-c2nc(-c4c(F)cccc4F)sc2CC3)cc1.
What is the InChIKey of 2-(2,6-difluorophenyl)-8-(4-methoxyphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole?
The InChIKey is ZRNXSQVLNPYXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F2N2O2S/c1-26-12-7-5-11(6-8-12)19-18-15(27-25-19)9-10-16-20(18)24-21(28-16)17-13(22)3-2-4-14(17)23/h2-8H,9-10H2,1H3.
What are the key properties of 2-(2,6-difluorophenyl)-8-(4-methoxyphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole?
2-(2,6-difluorophenyl)-8-(4-methoxyphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole has a molecular weight of 396.42 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-8-(4-methoxyphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole is sourced from PubChem (CID 24789516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).