5-[2-(bromomethyl)-1,3-thiazol-4-yl]-2-methyl-1,3-benzoxazole

C12H9BrN2OS — CID 116970349

IUPAC5-[2-(bromomethyl)-1,3-thiazol-4-yl]-2-methyl-1,3-benzoxazole
SMILESCc1nc2cc(-c3csc(CBr)n3)ccc2o1
InChIInChI=1S/C12H9BrN2OS/c1-7-14-9-4-8(2-3-11(9)16-7)10-6-17-12(5-13)15-10/h2-4,6H,5H2,1H3
InChIKeyBRSIHOZXWFGDER-UHFFFAOYSA-N
MW309.19 g/mol
LogP4.15
Rot. Bonds2

About 5-[2-(bromomethyl)-1,3-thiazol-4-yl]-2-methyl-1,3-benzoxazole

5-[2-(bromomethyl)-1,3-thiazol-4-yl]-2-methyl-1,3-benzoxazole (PubChem CID 116970349) has the molecular formula C12H9BrN2OS and a molecular weight of 309.19 g/mol. Its IUPAC name is 5-[2-(bromomethyl)-1,3-thiazol-4-yl]-2-methyl-1,3-benzoxazole.

Molecular Properties

Compound Name5-[2-(bromomethyl)-1,3-thiazol-4-yl]-2-methyl-1,3-benzoxazole
PubChem CID116970349
Molecular FormulaC12H9BrN2OS
Molecular Weight309.19 g/mol
Exact Mass307.96
IUPAC Name5-[2-(bromomethyl)-1,3-thiazol-4-yl]-2-methyl-1,3-benzoxazole
SMILESCc1nc2cc(-c3csc(CBr)n3)ccc2o1
InChIInChI=1S/C12H9BrN2OS/c1-7-14-9-4-8(2-3-11(9)16-7)10-6-17-12(5-13)15-10/h2-4,6H,5H2,1H3
InChIKeyBRSIHOZXWFGDER-UHFFFAOYSA-N
XLogP4.15
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.19
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-methyl-1,3-benzoxazol-5-yl)-1,3-thiazol-2-yl]acetaldehyde
CID 116968865
[4-(2-methyl-1,3-benzoxazol-6-yl)-1,3-thiazol-2-yl]methylhydrazine
CID 116970222
2-(2-methyl-1,3-benzoxazol-5-yl)-1,3-thiazole-4-thiol
CID 116889685
5-[2-(bromomethyl)-1,3-thiazol-4-yl]-3H-1,3-benzoxazol-2-one
CID 116970352
3-(2-methyl-1,3-benzoxazol-5-yl)-1,2-oxazol-5-amine
CID 82492852
[2-(2-methyl-1,3-benzoxazol-5-yl)-1,3-thiazol-4-yl]hydrazine
CID 116892127
4-(3H-benzimidazol-5-yl)-2-(bromomethyl)-1,3-thiazole
CID 116970345
2-(2-methyl-1,3-benzoxazol-5-yl)-1,3-thiazole-4-carboxamide
CID 116892007
2-(bromomethyl)-4-(4-ethylsulfanylphenyl)-1,3-thiazole
CID 116970338
2-(bromomethyl)-4-(3-chloro-4-ethoxyphenyl)-1,3-thiazole
CID 116970308
N-methyl-4-(2-methyl-1,3-benzoxazol-5-yl)pyrimidin-2-amine
CID 116900562
2-methyl-5-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole
CID 53140993

Frequently Asked Questions

What is the IUPAC name of 5-[2-(bromomethyl)-1,3-thiazol-4-yl]-2-methyl-1,3-benzoxazole?
The IUPAC name of 5-[2-(bromomethyl)-1,3-thiazol-4-yl]-2-methyl-1,3-benzoxazole (CID 116970349) is 5-[2-(bromomethyl)-1,3-thiazol-4-yl]-2-methyl-1,3-benzoxazole.
What is the SMILES notation for 5-[2-(bromomethyl)-1,3-thiazol-4-yl]-2-methyl-1,3-benzoxazole?
The canonical SMILES for 5-[2-(bromomethyl)-1,3-thiazol-4-yl]-2-methyl-1,3-benzoxazole is Cc1nc2cc(-c3csc(CBr)n3)ccc2o1.
What is the InChIKey of 5-[2-(bromomethyl)-1,3-thiazol-4-yl]-2-methyl-1,3-benzoxazole?
The InChIKey is BRSIHOZXWFGDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2OS/c1-7-14-9-4-8(2-3-11(9)16-7)10-6-17-12(5-13)15-10/h2-4,6H,5H2,1H3.
What are the key properties of 5-[2-(bromomethyl)-1,3-thiazol-4-yl]-2-methyl-1,3-benzoxazole?
5-[2-(bromomethyl)-1,3-thiazol-4-yl]-2-methyl-1,3-benzoxazole has a molecular weight of 309.19 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(bromomethyl)-1,3-thiazol-4-yl]-2-methyl-1,3-benzoxazole is sourced from PubChem (CID 116970349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).