8-(4-bromophenyl)-2-phenyl-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole

C20H13BrN2OS — CID 23641193

IUPAC8-(4-bromophenyl)-2-phenyl-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole
SMILESBrc1ccc(-c2noc3c2-c2nc(-c4ccccc4)sc2CC3)cc1
InChIInChI=1S/C20H13BrN2OS/c21-14-8-6-12(7-9-14)18-17-15(24-23-18)10-11-16-19(17)22-20(25-16)13-4-2-1-3-5-13/h1-9H,10-11H2
InChIKeyWZGSZOMOLBDGDI-UHFFFAOYSA-N
MW409.31 g/mol
LogP5.99
Rot. Bonds2

About 8-(4-bromophenyl)-2-phenyl-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole

8-(4-bromophenyl)-2-phenyl-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole (PubChem CID 23641193) has the molecular formula C20H13BrN2OS and a molecular weight of 409.31 g/mol. Its IUPAC name is 8-(4-bromophenyl)-2-phenyl-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole.

Molecular Properties

Compound Name8-(4-bromophenyl)-2-phenyl-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole
PubChem CID23641193
Molecular FormulaC20H13BrN2OS
Molecular Weight409.31 g/mol
Exact Mass407.99
IUPAC Name8-(4-bromophenyl)-2-phenyl-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole
SMILESBrc1ccc(-c2noc3c2-c2nc(-c4ccccc4)sc2CC3)cc1
InChIInChI=1S/C20H13BrN2OS/c21-14-8-6-12(7-9-14)18-17-15(24-23-18)10-11-16-19(17)22-20(25-16)13-4-2-1-3-5-13/h1-9H,10-11H2
InChIKeyWZGSZOMOLBDGDI-UHFFFAOYSA-N
XLogP5.99
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.31
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

8-(4-Bromophenyl)-2-tert-butyl-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole
CID 23641192
8-(4-Bromophenyl)-2-propyl-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole
CID 23641194
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
2-(2,6-Difluorophenyl)-8-(4-methoxyphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole
CID 24789516
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
8-(4-Bromophenyl)-2-(3-methylphenyl)-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole
CID 24793374
8-(4-Chlorophenyl)-2-propyl-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole
CID 23640973

Frequently Asked Questions

What is the IUPAC name of 8-(4-bromophenyl)-2-phenyl-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole?
The IUPAC name of 8-(4-bromophenyl)-2-phenyl-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole (CID 23641193) is 8-(4-bromophenyl)-2-phenyl-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole.
What is the SMILES notation for 8-(4-bromophenyl)-2-phenyl-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole?
The canonical SMILES for 8-(4-bromophenyl)-2-phenyl-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole is Brc1ccc(-c2noc3c2-c2nc(-c4ccccc4)sc2CC3)cc1.
What is the InChIKey of 8-(4-bromophenyl)-2-phenyl-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole?
The InChIKey is WZGSZOMOLBDGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrN2OS/c21-14-8-6-12(7-9-14)18-17-15(24-23-18)10-11-16-19(17)22-20(25-16)13-4-2-1-3-5-13/h1-9H,10-11H2.
What are the key properties of 8-(4-bromophenyl)-2-phenyl-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole?
8-(4-bromophenyl)-2-phenyl-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole has a molecular weight of 409.31 g/mol, XLogP of 5.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-bromophenyl)-2-phenyl-4,5-dihydro-[1,3]thiazolo[4,5-e][1,2]benzoxazole is sourced from PubChem (CID 23641193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).