bis(1,3-thiazol-2-yl)methanone;2,2,2-trifluoroacetic acid

C9H5F3N2O3S2 — CID 162317043

IUPACbis(1,3-thiazol-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1nccs1)c1nccs1
InChIInChI=1S/C7H4N2OS2.C2HF3O2/c10-5(6-8-1-3-11-6)7-9-2-4-12-7;3-2(4,5)1(6)7/h1-4H;(H,6,7)
InChIKeyGIQOWMMQWNWIOE-UHFFFAOYSA-N
MW310.28 g/mol
LogP2.46
Rot. Bonds2

About bis(1,3-thiazol-2-yl)methanone;2,2,2-trifluoroacetic acid

bis(1,3-thiazol-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 162317043) has the molecular formula C9H5F3N2O3S2 and a molecular weight of 310.28 g/mol. Its IUPAC name is bis(1,3-thiazol-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namebis(1,3-thiazol-2-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID162317043
Molecular FormulaC9H5F3N2O3S2
Molecular Weight310.28 g/mol
Exact Mass309.97
IUPAC Namebis(1,3-thiazol-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1nccs1)c1nccs1
InChIInChI=1S/C7H4N2OS2.C2HF3O2/c10-5(6-8-1-3-11-6)7-9-2-4-12-7;3-2(4,5)1(6)7/h1-4H;(H,6,7)
InChIKeyGIQOWMMQWNWIOE-UHFFFAOYSA-N
XLogP2.46
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.28
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis(1,3-thiazol-2-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of bis(1,3-thiazol-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 162317043) is bis(1,3-thiazol-2-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for bis(1,3-thiazol-2-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for bis(1,3-thiazol-2-yl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1nccs1)c1nccs1.
What is the InChIKey of bis(1,3-thiazol-2-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is GIQOWMMQWNWIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N2OS2.C2HF3O2/c10-5(6-8-1-3-11-6)7-9-2-4-12-7;3-2(4,5)1(6)7/h1-4H;(H,6,7).
What are the key properties of bis(1,3-thiazol-2-yl)methanone;2,2,2-trifluoroacetic acid?
bis(1,3-thiazol-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 310.28 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,3-thiazol-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162317043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).