4-methoxy-2-(trifluoromethyl)-1,3-benzothiazole-6-carboxylic acid

C10H6F3NO3S — CID 23091952

IUPAC4-methoxy-2-(trifluoromethyl)-1,3-benzothiazole-6-carboxylic acid
SMILESCOc1cc(C(=O)O)cc2sc(C(F)(F)F)nc12
InChIInChI=1S/C10H6F3NO3S/c1-17-5-2-4(8(15)16)3-6-7(5)14-9(18-6)10(11,12)13/h2-3H,1H3,(H,15,16)
InChIKeyOLCAXKXSWNXVQT-UHFFFAOYSA-N
MW277.22 g/mol
LogP3.02
Rot. Bonds2

About 4-methoxy-2-(trifluoromethyl)-1,3-benzothiazole-6-carboxylic acid

4-methoxy-2-(trifluoromethyl)-1,3-benzothiazole-6-carboxylic acid (PubChem CID 23091952) has the molecular formula C10H6F3NO3S and a molecular weight of 277.22 g/mol. Its IUPAC name is 4-methoxy-2-(trifluoromethyl)-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name4-methoxy-2-(trifluoromethyl)-1,3-benzothiazole-6-carboxylic acid
PubChem CID23091952
Molecular FormulaC10H6F3NO3S
Molecular Weight277.22 g/mol
Exact Mass277.00
IUPAC Name4-methoxy-2-(trifluoromethyl)-1,3-benzothiazole-6-carboxylic acid
SMILESCOc1cc(C(=O)O)cc2sc(C(F)(F)F)nc12
InChIInChI=1S/C10H6F3NO3S/c1-17-5-2-4(8(15)16)3-6-7(5)14-9(18-6)10(11,12)13/h2-3H,1H3,(H,15,16)
InChIKeyOLCAXKXSWNXVQT-UHFFFAOYSA-N
XLogP3.02
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.22
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(trifluoromethyl)-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 4-methoxy-2-(trifluoromethyl)-1,3-benzothiazole-6-carboxylic acid (CID 23091952) is 4-methoxy-2-(trifluoromethyl)-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 4-methoxy-2-(trifluoromethyl)-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 4-methoxy-2-(trifluoromethyl)-1,3-benzothiazole-6-carboxylic acid is COc1cc(C(=O)O)cc2sc(C(F)(F)F)nc12.
What is the InChIKey of 4-methoxy-2-(trifluoromethyl)-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is OLCAXKXSWNXVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3NO3S/c1-17-5-2-4(8(15)16)3-6-7(5)14-9(18-6)10(11,12)13/h2-3H,1H3,(H,15,16).
What are the key properties of 4-methoxy-2-(trifluoromethyl)-1,3-benzothiazole-6-carboxylic acid?
4-methoxy-2-(trifluoromethyl)-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 277.22 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(trifluoromethyl)-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 23091952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).