3-bromo-4-methyl-5-(2-phenyl-1,3-thiazol-5-yl)-2,5-dihydro-1,2-oxazole

C13H11BrN2OS — CID 91249630

IUPAC3-bromo-4-methyl-5-(2-phenyl-1,3-thiazol-5-yl)-2,5-dihydro-1,2-oxazole
SMILESCC1=C(Br)NOC1c1cnc(-c2ccccc2)s1
InChIInChI=1S/C13H11BrN2OS/c1-8-11(17-16-12(8)14)10-7-15-13(18-10)9-5-3-2-4-6-9/h2-7,11,16H,1H3
InChIKeyMCZMIZZTOKBYOW-UHFFFAOYSA-N
MW323.22 g/mol
LogP4.01
Rot. Bonds2

About 3-bromo-4-methyl-5-(2-phenyl-1,3-thiazol-5-yl)-2,5-dihydro-1,2-oxazole

3-bromo-4-methyl-5-(2-phenyl-1,3-thiazol-5-yl)-2,5-dihydro-1,2-oxazole (PubChem CID 91249630) has the molecular formula C13H11BrN2OS and a molecular weight of 323.22 g/mol. Its IUPAC name is 3-bromo-4-methyl-5-(2-phenyl-1,3-thiazol-5-yl)-2,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name3-bromo-4-methyl-5-(2-phenyl-1,3-thiazol-5-yl)-2,5-dihydro-1,2-oxazole
PubChem CID91249630
Molecular FormulaC13H11BrN2OS
Molecular Weight323.22 g/mol
Exact Mass321.98
IUPAC Name3-bromo-4-methyl-5-(2-phenyl-1,3-thiazol-5-yl)-2,5-dihydro-1,2-oxazole
SMILESCC1=C(Br)NOC1c1cnc(-c2ccccc2)s1
InChIInChI=1S/C13H11BrN2OS/c1-8-11(17-16-12(8)14)10-7-15-13(18-10)9-5-3-2-4-6-9/h2-7,11,16H,1H3
InChIKeyMCZMIZZTOKBYOW-UHFFFAOYSA-N
XLogP4.01
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.22
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-5-(2-phenyl-1,3-thiazol-5-yl)-2,5-dihydro-1,2-oxazole?
The IUPAC name of 3-bromo-4-methyl-5-(2-phenyl-1,3-thiazol-5-yl)-2,5-dihydro-1,2-oxazole (CID 91249630) is 3-bromo-4-methyl-5-(2-phenyl-1,3-thiazol-5-yl)-2,5-dihydro-1,2-oxazole.
What is the SMILES notation for 3-bromo-4-methyl-5-(2-phenyl-1,3-thiazol-5-yl)-2,5-dihydro-1,2-oxazole?
The canonical SMILES for 3-bromo-4-methyl-5-(2-phenyl-1,3-thiazol-5-yl)-2,5-dihydro-1,2-oxazole is CC1=C(Br)NOC1c1cnc(-c2ccccc2)s1.
What is the InChIKey of 3-bromo-4-methyl-5-(2-phenyl-1,3-thiazol-5-yl)-2,5-dihydro-1,2-oxazole?
The InChIKey is MCZMIZZTOKBYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2OS/c1-8-11(17-16-12(8)14)10-7-15-13(18-10)9-5-3-2-4-6-9/h2-7,11,16H,1H3.
What are the key properties of 3-bromo-4-methyl-5-(2-phenyl-1,3-thiazol-5-yl)-2,5-dihydro-1,2-oxazole?
3-bromo-4-methyl-5-(2-phenyl-1,3-thiazol-5-yl)-2,5-dihydro-1,2-oxazole has a molecular weight of 323.22 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-5-(2-phenyl-1,3-thiazol-5-yl)-2,5-dihydro-1,2-oxazole is sourced from PubChem (CID 91249630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).