bis(2,2,2-trifluoroethyl) 2-(1,1-dioxo-1,2-benzothiazol-3-ylidene)propanedioate

C14H9F6NO6S — CID 170682202

IUPACbis(2,2,2-trifluoroethyl) 2-(1,1-dioxo-1,2-benzothiazol-3-ylidene)propanedioate
SMILESO=C(OCC(F)(F)F)C(C(=O)OCC(F)(F)F)=C1NS(=O)(=O)c2ccccc21
InChIInChI=1S/C14H9F6NO6S/c15-13(16,17)5-26-11(22)9(12(23)27-6-14(18,19)20)10-7-3-1-2-4-8(7)28(24,25)21-10/h1-4,21H,5-6H2
InChIKeyWXKDDUUPPFTWGN-UHFFFAOYSA-N
MW433.28 g/mol
LogP1.90
Rot. Bonds4

About bis(2,2,2-trifluoroethyl) 2-(1,1-dioxo-1,2-benzothiazol-3-ylidene)propanedioate

bis(2,2,2-trifluoroethyl) 2-(1,1-dioxo-1,2-benzothiazol-3-ylidene)propanedioate (PubChem CID 170682202) has the molecular formula C14H9F6NO6S and a molecular weight of 433.28 g/mol. Its IUPAC name is bis(2,2,2-trifluoroethyl) 2-(1,1-dioxo-1,2-benzothiazol-3-ylidene)propanedioate.

Molecular Properties

Compound Namebis(2,2,2-trifluoroethyl) 2-(1,1-dioxo-1,2-benzothiazol-3-ylidene)propanedioate
PubChem CID170682202
Molecular FormulaC14H9F6NO6S
Molecular Weight433.28 g/mol
Exact Mass433.01
IUPAC Namebis(2,2,2-trifluoroethyl) 2-(1,1-dioxo-1,2-benzothiazol-3-ylidene)propanedioate
SMILESO=C(OCC(F)(F)F)C(C(=O)OCC(F)(F)F)=C1NS(=O)(=O)c2ccccc21
InChIInChI=1S/C14H9F6NO6S/c15-13(16,17)5-26-11(22)9(12(23)27-6-14(18,19)20)10-7-3-1-2-4-8(7)28(24,25)21-10/h1-4,21H,5-6H2
InChIKeyWXKDDUUPPFTWGN-UHFFFAOYSA-N
XLogP1.90
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.28
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2,2,2-trifluoroethyl) 2-(1,1-dioxo-1,2-benzothiazol-3-ylidene)propanedioate?
The IUPAC name of bis(2,2,2-trifluoroethyl) 2-(1,1-dioxo-1,2-benzothiazol-3-ylidene)propanedioate (CID 170682202) is bis(2,2,2-trifluoroethyl) 2-(1,1-dioxo-1,2-benzothiazol-3-ylidene)propanedioate.
What is the SMILES notation for bis(2,2,2-trifluoroethyl) 2-(1,1-dioxo-1,2-benzothiazol-3-ylidene)propanedioate?
The canonical SMILES for bis(2,2,2-trifluoroethyl) 2-(1,1-dioxo-1,2-benzothiazol-3-ylidene)propanedioate is O=C(OCC(F)(F)F)C(C(=O)OCC(F)(F)F)=C1NS(=O)(=O)c2ccccc21.
What is the InChIKey of bis(2,2,2-trifluoroethyl) 2-(1,1-dioxo-1,2-benzothiazol-3-ylidene)propanedioate?
The InChIKey is WXKDDUUPPFTWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F6NO6S/c15-13(16,17)5-26-11(22)9(12(23)27-6-14(18,19)20)10-7-3-1-2-4-8(7)28(24,25)21-10/h1-4,21H,5-6H2.
What are the key properties of bis(2,2,2-trifluoroethyl) 2-(1,1-dioxo-1,2-benzothiazol-3-ylidene)propanedioate?
bis(2,2,2-trifluoroethyl) 2-(1,1-dioxo-1,2-benzothiazol-3-ylidene)propanedioate has a molecular weight of 433.28 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,2-trifluoroethyl) 2-(1,1-dioxo-1,2-benzothiazol-3-ylidene)propanedioate is sourced from PubChem (CID 170682202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).