[2-cyano-4-(2-methyl-1,3-benzothiazol-5-yl)phenyl] trifluoromethanesulfonate

C16H9F3N2O3S2 — CID 46888002

IUPAC[2-cyano-4-(2-methyl-1,3-benzothiazol-5-yl)phenyl] trifluoromethanesulfonate
SMILESCc1nc2cc(-c3ccc(OS(=O)(=O)C(F)(F)F)c(C#N)c3)ccc2s1
InChIInChI=1S/C16H9F3N2O3S2/c1-9-21-13-7-11(3-5-15(13)25-9)10-2-4-14(12(6-10)8-20)24-26(22,23)16(17,18)19/h2-7H,1H3
InChIKeyGXRHWBFQOVAGDT-UHFFFAOYSA-N
MW398.39 g/mol
LogP4.37
Rot. Bonds3

About [2-cyano-4-(2-methyl-1,3-benzothiazol-5-yl)phenyl] trifluoromethanesulfonate

[2-cyano-4-(2-methyl-1,3-benzothiazol-5-yl)phenyl] trifluoromethanesulfonate (PubChem CID 46888002) has the molecular formula C16H9F3N2O3S2 and a molecular weight of 398.39 g/mol. Its IUPAC name is [2-cyano-4-(2-methyl-1,3-benzothiazol-5-yl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-cyano-4-(2-methyl-1,3-benzothiazol-5-yl)phenyl] trifluoromethanesulfonate
PubChem CID46888002
Molecular FormulaC16H9F3N2O3S2
Molecular Weight398.39 g/mol
Exact Mass398.00
IUPAC Name[2-cyano-4-(2-methyl-1,3-benzothiazol-5-yl)phenyl] trifluoromethanesulfonate
SMILESCc1nc2cc(-c3ccc(OS(=O)(=O)C(F)(F)F)c(C#N)c3)ccc2s1
InChIInChI=1S/C16H9F3N2O3S2/c1-9-21-13-7-11(3-5-15(13)25-9)10-2-4-14(12(6-10)8-20)24-26(22,23)16(17,18)19/h2-7H,1H3
InChIKeyGXRHWBFQOVAGDT-UHFFFAOYSA-N
XLogP4.37
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-cyano-4-(2-methyl-1,3-benzothiazol-5-yl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-cyano-4-(2-methyl-1,3-benzothiazol-5-yl)phenyl] trifluoromethanesulfonate (CID 46888002) is [2-cyano-4-(2-methyl-1,3-benzothiazol-5-yl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-cyano-4-(2-methyl-1,3-benzothiazol-5-yl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-cyano-4-(2-methyl-1,3-benzothiazol-5-yl)phenyl] trifluoromethanesulfonate is Cc1nc2cc(-c3ccc(OS(=O)(=O)C(F)(F)F)c(C#N)c3)ccc2s1.
What is the InChIKey of [2-cyano-4-(2-methyl-1,3-benzothiazol-5-yl)phenyl] trifluoromethanesulfonate?
The InChIKey is GXRHWBFQOVAGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3N2O3S2/c1-9-21-13-7-11(3-5-15(13)25-9)10-2-4-14(12(6-10)8-20)24-26(22,23)16(17,18)19/h2-7H,1H3.
What are the key properties of [2-cyano-4-(2-methyl-1,3-benzothiazol-5-yl)phenyl] trifluoromethanesulfonate?
[2-cyano-4-(2-methyl-1,3-benzothiazol-5-yl)phenyl] trifluoromethanesulfonate has a molecular weight of 398.39 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyano-4-(2-methyl-1,3-benzothiazol-5-yl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 46888002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).