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

C12H9ClN2OS — CID 116888966

IUPAC6-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methyl-1,3-benzoxazole
SMILESCc1nc2ccc(-c3nc(CCl)cs3)cc2o1
InChIInChI=1S/C12H9ClN2OS/c1-7-14-10-3-2-8(4-11(10)16-7)12-15-9(5-13)6-17-12/h2-4,6H,5H2,1H3
InChIKeyDYDHHULYAIGKKE-UHFFFAOYSA-N
MW264.74 g/mol
LogP4.00
Rot. Bonds2

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

6-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methyl-1,3-benzoxazole (PubChem CID 116888966) has the molecular formula C12H9ClN2OS and a molecular weight of 264.74 g/mol. Its IUPAC name is 6-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methyl-1,3-benzoxazole.

Molecular Properties

Compound Name6-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methyl-1,3-benzoxazole
PubChem CID116888966
Molecular FormulaC12H9ClN2OS
Molecular Weight264.74 g/mol
Exact Mass264.01
IUPAC Name6-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methyl-1,3-benzoxazole
SMILESCc1nc2ccc(-c3nc(CCl)cs3)cc2o1
InChIInChI=1S/C12H9ClN2OS/c1-7-14-10-3-2-8(4-11(10)16-7)12-15-9(5-13)6-17-12/h2-4,6H,5H2,1H3
InChIKeyDYDHHULYAIGKKE-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

2-(2-methyl-1,3-benzoxazol-5-yl)-1,3-thiazole-4-thiol
CID 116889685
4-(2-methyl-1,3-benzoxazol-6-yl)-3H-1,3-thiazol-2-one
CID 116966109
[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-thiazol-4-yl]hydrazine
CID 116892127
4-(chloromethyl)-2-(4-propan-2-ylphenyl)-1,3-thiazole
CID 2095697
2-[4-(butan-2-yloxymethyl)-3-methylphenyl]-4-(chloromethyl)-1,3-thiazole
CID 114484394
N-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylphenyl]methyl]-N-methylbutan-1-amine
CID 114484404
2-(2-methyl-1,3-benzoxazol-5-yl)-1,3-thiazole-4-carboxamide
CID 116892007
2-(7-chloro-1,3-benzodioxol-5-yl)-4-(chloromethyl)-1,3-thiazole
CID 43143705
N-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylphenyl]methyl]-2-methoxy-N-methylethanamine
CID 114484422
3-[2-(1,3-benzoxazol-6-yl)-1,3-thiazol-4-yl]propan-1-ol
CID 116889155
4-(chloromethyl)-2-(2,3,5,6-tetramethylphenyl)-1,3-thiazole
CID 82091892

Frequently Asked Questions

What is the IUPAC name of 6-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methyl-1,3-benzoxazole?
The IUPAC name of 6-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methyl-1,3-benzoxazole (CID 116888966) is 6-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methyl-1,3-benzoxazole.
What is the SMILES notation for 6-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methyl-1,3-benzoxazole?
The canonical SMILES for 6-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methyl-1,3-benzoxazole is Cc1nc2ccc(-c3nc(CCl)cs3)cc2o1.
What is the InChIKey of 6-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methyl-1,3-benzoxazole?
The InChIKey is DYDHHULYAIGKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2OS/c1-7-14-10-3-2-8(4-11(10)16-7)12-15-9(5-13)6-17-12/h2-4,6H,5H2,1H3.
What are the key properties of 6-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methyl-1,3-benzoxazole?
6-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methyl-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-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methyl-1,3-benzoxazole is sourced from PubChem (CID 116888966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).