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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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).