3-benzyl-1,3-thiazol-3-ium;bis(trifluoromethylsulfonyl)azanide

C12H10F6N2O4S3 — CID 87625857

IUPAC3-benzyl-1,3-thiazol-3-ium;bis(trifluoromethylsulfonyl)azanide
SMILESO=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.c1ccc(C[n+]2ccsc2)cc1
InChIInChI=1S/C10H10NS.C2F6NO4S2/c1-2-4-10(5-3-1)8-11-6-7-12-9-11;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h1-7,9H,8H2;/q+1;-1
InChIKeyMXVBPUBMYCIFAA-UHFFFAOYSA-N
MW456.41 g/mol
LogP3.14
Rot. Bonds4

About 3-benzyl-1,3-thiazol-3-ium;bis(trifluoromethylsulfonyl)azanide

3-benzyl-1,3-thiazol-3-ium;bis(trifluoromethylsulfonyl)azanide (PubChem CID 87625857) has the molecular formula C12H10F6N2O4S3 and a molecular weight of 456.41 g/mol. Its IUPAC name is 3-benzyl-1,3-thiazol-3-ium;bis(trifluoromethylsulfonyl)azanide.

Molecular Properties

Compound Name3-benzyl-1,3-thiazol-3-ium;bis(trifluoromethylsulfonyl)azanide
PubChem CID87625857
Molecular FormulaC12H10F6N2O4S3
Molecular Weight456.41 g/mol
Exact Mass455.97
IUPAC Name3-benzyl-1,3-thiazol-3-ium;bis(trifluoromethylsulfonyl)azanide
SMILESO=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.c1ccc(C[n+]2ccsc2)cc1
InChIInChI=1S/C10H10NS.C2F6NO4S2/c1-2-4-10(5-3-1)8-11-6-7-12-9-11;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h1-7,9H,8H2;/q+1;-1
InChIKeyMXVBPUBMYCIFAA-UHFFFAOYSA-N
XLogP3.14
TPSA86.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.41
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1,3-thiazol-3-ium;bis(trifluoromethylsulfonyl)azanide?
The IUPAC name of 3-benzyl-1,3-thiazol-3-ium;bis(trifluoromethylsulfonyl)azanide (CID 87625857) is 3-benzyl-1,3-thiazol-3-ium;bis(trifluoromethylsulfonyl)azanide.
What is the SMILES notation for 3-benzyl-1,3-thiazol-3-ium;bis(trifluoromethylsulfonyl)azanide?
The canonical SMILES for 3-benzyl-1,3-thiazol-3-ium;bis(trifluoromethylsulfonyl)azanide is O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.c1ccc(C[n+]2ccsc2)cc1.
What is the InChIKey of 3-benzyl-1,3-thiazol-3-ium;bis(trifluoromethylsulfonyl)azanide?
The InChIKey is MXVBPUBMYCIFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10NS.C2F6NO4S2/c1-2-4-10(5-3-1)8-11-6-7-12-9-11;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h1-7,9H,8H2;/q+1;-1.
What are the key properties of 3-benzyl-1,3-thiazol-3-ium;bis(trifluoromethylsulfonyl)azanide?
3-benzyl-1,3-thiazol-3-ium;bis(trifluoromethylsulfonyl)azanide has a molecular weight of 456.41 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1,3-thiazol-3-ium;bis(trifluoromethylsulfonyl)azanide is sourced from PubChem (CID 87625857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).