3-[5-chloro-2-[[3-ethyl-5-(trifluoromethyl)-1,3-benzoxazol-2-ylidene]-fluoromethyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate

C21H17ClF4N2O4S2 — CID 59955942

IUPAC3-[5-chloro-2-[[3-ethyl-5-(trifluoromethyl)-1,3-benzoxazol-2-ylidene]-fluoromethyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
SMILESCCN1C(=C(F)c2sc3ccc(Cl)cc3[n+]2CCCS(=O)(=O)[O-])Oc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C21H17ClF4N2O4S2/c1-2-27-14-10-12(21(24,25)26)4-6-16(14)32-19(27)18(23)20-28(8-3-9-34(29,30)31)15-11-13(22)5-7-17(15)33-20/h4-7,10-11H,2-3,8-9H2,1H3
InChIKeyFHGWORMRJGNZLX-UHFFFAOYSA-N
MW536.96 g/mol
LogP5.31
Rot. Bonds6

About 3-[5-chloro-2-[[3-ethyl-5-(trifluoromethyl)-1,3-benzoxazol-2-ylidene]-fluoromethyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate

3-[5-chloro-2-[[3-ethyl-5-(trifluoromethyl)-1,3-benzoxazol-2-ylidene]-fluoromethyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate (PubChem CID 59955942) has the molecular formula C21H17ClF4N2O4S2 and a molecular weight of 536.96 g/mol. Its IUPAC name is 3-[5-chloro-2-[[3-ethyl-5-(trifluoromethyl)-1,3-benzoxazol-2-ylidene]-fluoromethyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[5-chloro-2-[[3-ethyl-5-(trifluoromethyl)-1,3-benzoxazol-2-ylidene]-fluoromethyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
PubChem CID59955942
Molecular FormulaC21H17ClF4N2O4S2
Molecular Weight536.96 g/mol
Exact Mass536.03
IUPAC Name3-[5-chloro-2-[[3-ethyl-5-(trifluoromethyl)-1,3-benzoxazol-2-ylidene]-fluoromethyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
SMILESCCN1C(=C(F)c2sc3ccc(Cl)cc3[n+]2CCCS(=O)(=O)[O-])Oc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C21H17ClF4N2O4S2/c1-2-27-14-10-12(21(24,25)26)4-6-16(14)32-19(27)18(23)20-28(8-3-9-34(29,30)31)15-11-13(22)5-7-17(15)33-20/h4-7,10-11H,2-3,8-9H2,1H3
InChIKeyFHGWORMRJGNZLX-UHFFFAOYSA-N
XLogP5.31
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.96
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[[3-ethyl-5-(trifluoromethyl)-1,3-benzoxazol-2-ylidene]-fluoromethyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?
The IUPAC name of 3-[5-chloro-2-[[3-ethyl-5-(trifluoromethyl)-1,3-benzoxazol-2-ylidene]-fluoromethyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate (CID 59955942) is 3-[5-chloro-2-[[3-ethyl-5-(trifluoromethyl)-1,3-benzoxazol-2-ylidene]-fluoromethyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[5-chloro-2-[[3-ethyl-5-(trifluoromethyl)-1,3-benzoxazol-2-ylidene]-fluoromethyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?
The canonical SMILES for 3-[5-chloro-2-[[3-ethyl-5-(trifluoromethyl)-1,3-benzoxazol-2-ylidene]-fluoromethyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate is CCN1C(=C(F)c2sc3ccc(Cl)cc3[n+]2CCCS(=O)(=O)[O-])Oc2ccc(C(F)(F)F)cc21.
What is the InChIKey of 3-[5-chloro-2-[[3-ethyl-5-(trifluoromethyl)-1,3-benzoxazol-2-ylidene]-fluoromethyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?
The InChIKey is FHGWORMRJGNZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF4N2O4S2/c1-2-27-14-10-12(21(24,25)26)4-6-16(14)32-19(27)18(23)20-28(8-3-9-34(29,30)31)15-11-13(22)5-7-17(15)33-20/h4-7,10-11H,2-3,8-9H2,1H3.
What are the key properties of 3-[5-chloro-2-[[3-ethyl-5-(trifluoromethyl)-1,3-benzoxazol-2-ylidene]-fluoromethyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?
3-[5-chloro-2-[[3-ethyl-5-(trifluoromethyl)-1,3-benzoxazol-2-ylidene]-fluoromethyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate has a molecular weight of 536.96 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-[[3-ethyl-5-(trifluoromethyl)-1,3-benzoxazol-2-ylidene]-fluoromethyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate is sourced from PubChem (CID 59955942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).