6-[5-(chloromethyl)-4-methyl-1,3-thiazol-2-yl]-1,3-benzoxazole

C12H9ClN2OS — CID 116885354

IUPAC6-[5-(chloromethyl)-4-methyl-1,3-thiazol-2-yl]-1,3-benzoxazole
SMILESCc1nc(-c2ccc3ncoc3c2)sc1CCl
InChIInChI=1S/C12H9ClN2OS/c1-7-11(5-13)17-12(15-7)8-2-3-9-10(4-8)16-6-14-9/h2-4,6H,5H2,1H3
InChIKeyZJSNSTBBDUHWHY-UHFFFAOYSA-N
MW264.74 g/mol
LogP4.00
Rot. Bonds2

About 6-[5-(chloromethyl)-4-methyl-1,3-thiazol-2-yl]-1,3-benzoxazole

6-[5-(chloromethyl)-4-methyl-1,3-thiazol-2-yl]-1,3-benzoxazole (PubChem CID 116885354) has the molecular formula C12H9ClN2OS and a molecular weight of 264.74 g/mol. Its IUPAC name is 6-[5-(chloromethyl)-4-methyl-1,3-thiazol-2-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name6-[5-(chloromethyl)-4-methyl-1,3-thiazol-2-yl]-1,3-benzoxazole
PubChem CID116885354
Molecular FormulaC12H9ClN2OS
Molecular Weight264.74 g/mol
Exact Mass264.01
IUPAC Name6-[5-(chloromethyl)-4-methyl-1,3-thiazol-2-yl]-1,3-benzoxazole
SMILESCc1nc(-c2ccc3ncoc3c2)sc1CCl
InChIInChI=1S/C12H9ClN2OS/c1-7-11(5-13)17-12(15-7)8-2-3-9-10(4-8)16-6-14-9/h2-4,6H,5H2,1H3
InChIKeyZJSNSTBBDUHWHY-UHFFFAOYSA-N
XLogP4.00
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.74
LogP ≤ 54.00
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

6-Methyl-2-(pyridin-3-ylmethylsulfanyl)-1,3-benzoxazole;hydrochloride
CID 49860971
6-(Chloromethyl)-1,3-benzoxazole
CID 55298308
5-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-1,3-benzoxazole iodide
CID 178296393
4-(2,6-Difluorophenyl)-5-(6-methyl-1,3-benzoxazol-5-yl)-1,3-thiazole-2-carboxamide
CID 66779488
2-[2-(3,6-dihydro-2H-pyran-4-yl)-1,3-thiazol-4-yl]-6-(trifluoromethyl)-1,3-benzoxazole
CID 164723763
[2-(3-Methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836402
2-[[2-(4-Fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzoxazole
CID 7756633
6-Methyl-2-{[(pyridin-3-yl)methyl]sulfanyl}-1,3-benzoxazole
CID 13232439
2-(2-fluorobenzyl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,3-benzoxazole-6-carboxamide
CID 42401658
2-[[2-[(2-Chloro-4-fluorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzoxazole
CID 46083283
2-[[2-(2-Fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzoxazole
CID 60239234
2-Chloro-6-(trifluoromethyl)-1,3-benzoxazole;1,3-thiazole-4-carboxamide
CID 158930771

Frequently Asked Questions

What is the IUPAC name of 6-[5-(chloromethyl)-4-methyl-1,3-thiazol-2-yl]-1,3-benzoxazole?
The IUPAC name of 6-[5-(chloromethyl)-4-methyl-1,3-thiazol-2-yl]-1,3-benzoxazole (CID 116885354) is 6-[5-(chloromethyl)-4-methyl-1,3-thiazol-2-yl]-1,3-benzoxazole.
What is the SMILES notation for 6-[5-(chloromethyl)-4-methyl-1,3-thiazol-2-yl]-1,3-benzoxazole?
The canonical SMILES for 6-[5-(chloromethyl)-4-methyl-1,3-thiazol-2-yl]-1,3-benzoxazole is Cc1nc(-c2ccc3ncoc3c2)sc1CCl.
What is the InChIKey of 6-[5-(chloromethyl)-4-methyl-1,3-thiazol-2-yl]-1,3-benzoxazole?
The InChIKey is ZJSNSTBBDUHWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2OS/c1-7-11(5-13)17-12(15-7)8-2-3-9-10(4-8)16-6-14-9/h2-4,6H,5H2,1H3.
What are the key properties of 6-[5-(chloromethyl)-4-methyl-1,3-thiazol-2-yl]-1,3-benzoxazole?
6-[5-(chloromethyl)-4-methyl-1,3-thiazol-2-yl]-1,3-benzoxazole has a molecular weight of 264.74 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(chloromethyl)-4-methyl-1,3-thiazol-2-yl]-1,3-benzoxazole is sourced from PubChem (CID 116885354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).