2-methyl-6-(trifluoromethoxy)-1,3-benzothiazole-4-carbaldehyde

C10H6F3NO2S — CID 144559593

IUPAC2-methyl-6-(trifluoromethoxy)-1,3-benzothiazole-4-carbaldehyde
SMILESCc1nc2c(C=O)cc(OC(F)(F)F)cc2s1
InChIInChI=1S/C10H6F3NO2S/c1-5-14-9-6(4-15)2-7(3-8(9)17-5)16-10(11,12)13/h2-4H,1H3
InChIKeyATLJMIJNYPEYET-UHFFFAOYSA-N
MW261.22 g/mol
LogP3.32
Rot. Bonds2

About 2-methyl-6-(trifluoromethoxy)-1,3-benzothiazole-4-carbaldehyde

2-methyl-6-(trifluoromethoxy)-1,3-benzothiazole-4-carbaldehyde (PubChem CID 144559593) has the molecular formula C10H6F3NO2S and a molecular weight of 261.22 g/mol. Its IUPAC name is 2-methyl-6-(trifluoromethoxy)-1,3-benzothiazole-4-carbaldehyde.

Molecular Properties

Compound Name2-methyl-6-(trifluoromethoxy)-1,3-benzothiazole-4-carbaldehyde
PubChem CID144559593
Molecular FormulaC10H6F3NO2S
Molecular Weight261.22 g/mol
Exact Mass261.01
IUPAC Name2-methyl-6-(trifluoromethoxy)-1,3-benzothiazole-4-carbaldehyde
SMILESCc1nc2c(C=O)cc(OC(F)(F)F)cc2s1
InChIInChI=1S/C10H6F3NO2S/c1-5-14-9-6(4-15)2-7(3-8(9)17-5)16-10(11,12)13/h2-4H,1H3
InChIKeyATLJMIJNYPEYET-UHFFFAOYSA-N
XLogP3.32
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.22
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(trifluoromethoxy)-1,3-benzothiazole-4-carbaldehyde?
The IUPAC name of 2-methyl-6-(trifluoromethoxy)-1,3-benzothiazole-4-carbaldehyde (CID 144559593) is 2-methyl-6-(trifluoromethoxy)-1,3-benzothiazole-4-carbaldehyde.
What is the SMILES notation for 2-methyl-6-(trifluoromethoxy)-1,3-benzothiazole-4-carbaldehyde?
The canonical SMILES for 2-methyl-6-(trifluoromethoxy)-1,3-benzothiazole-4-carbaldehyde is Cc1nc2c(C=O)cc(OC(F)(F)F)cc2s1.
What is the InChIKey of 2-methyl-6-(trifluoromethoxy)-1,3-benzothiazole-4-carbaldehyde?
The InChIKey is ATLJMIJNYPEYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3NO2S/c1-5-14-9-6(4-15)2-7(3-8(9)17-5)16-10(11,12)13/h2-4H,1H3.
What are the key properties of 2-methyl-6-(trifluoromethoxy)-1,3-benzothiazole-4-carbaldehyde?
2-methyl-6-(trifluoromethoxy)-1,3-benzothiazole-4-carbaldehyde has a molecular weight of 261.22 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(trifluoromethoxy)-1,3-benzothiazole-4-carbaldehyde is sourced from PubChem (CID 144559593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).