(E)-4-(5-fluoro-1,1,3-trioxo-1,2-benzothiazol-2-yl)-3-methylbut-2-enenitrile

C12H9FN2O3S — CID 70464639

IUPAC(E)-4-(5-fluoro-1,1,3-trioxo-1,2-benzothiazol-2-yl)-3-methylbut-2-enenitrile
SMILESC/C(=C\C#N)CN1C(=O)c2cc(F)ccc2S1(=O)=O
InChIInChI=1S/C12H9FN2O3S/c1-8(4-5-14)7-15-12(16)10-6-9(13)2-3-11(10)19(15,17)18/h2-4,6H,7H2,1H3/b8-4+
InChIKeyNHJCRYWQMHGMHE-XBXARRHUSA-N
MW280.28 g/mol
LogP1.44
Rot. Bonds2

About (E)-4-(5-fluoro-1,1,3-trioxo-1,2-benzothiazol-2-yl)-3-methylbut-2-enenitrile

(E)-4-(5-fluoro-1,1,3-trioxo-1,2-benzothiazol-2-yl)-3-methylbut-2-enenitrile (PubChem CID 70464639) has the molecular formula C12H9FN2O3S and a molecular weight of 280.28 g/mol. Its IUPAC name is (E)-4-(5-fluoro-1,1,3-trioxo-1,2-benzothiazol-2-yl)-3-methylbut-2-enenitrile.

Molecular Properties

Compound Name(E)-4-(5-fluoro-1,1,3-trioxo-1,2-benzothiazol-2-yl)-3-methylbut-2-enenitrile
PubChem CID70464639
Molecular FormulaC12H9FN2O3S
Molecular Weight280.28 g/mol
Exact Mass280.03
IUPAC Name(E)-4-(5-fluoro-1,1,3-trioxo-1,2-benzothiazol-2-yl)-3-methylbut-2-enenitrile
SMILESC/C(=C\C#N)CN1C(=O)c2cc(F)ccc2S1(=O)=O
InChIInChI=1S/C12H9FN2O3S/c1-8(4-5-14)7-15-12(16)10-6-9(13)2-3-11(10)19(15,17)18/h2-4,6H,7H2,1H3/b8-4+
InChIKeyNHJCRYWQMHGMHE-XBXARRHUSA-N
XLogP1.44
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(5-fluoro-1,1,3-trioxo-1,2-benzothiazol-2-yl)-3-methylbut-2-enenitrile?
The IUPAC name of (E)-4-(5-fluoro-1,1,3-trioxo-1,2-benzothiazol-2-yl)-3-methylbut-2-enenitrile (CID 70464639) is (E)-4-(5-fluoro-1,1,3-trioxo-1,2-benzothiazol-2-yl)-3-methylbut-2-enenitrile.
What is the SMILES notation for (E)-4-(5-fluoro-1,1,3-trioxo-1,2-benzothiazol-2-yl)-3-methylbut-2-enenitrile?
The canonical SMILES for (E)-4-(5-fluoro-1,1,3-trioxo-1,2-benzothiazol-2-yl)-3-methylbut-2-enenitrile is C/C(=C\C#N)CN1C(=O)c2cc(F)ccc2S1(=O)=O.
What is the InChIKey of (E)-4-(5-fluoro-1,1,3-trioxo-1,2-benzothiazol-2-yl)-3-methylbut-2-enenitrile?
The InChIKey is NHJCRYWQMHGMHE-XBXARRHUSA-N. The full InChI is InChI=1S/C12H9FN2O3S/c1-8(4-5-14)7-15-12(16)10-6-9(13)2-3-11(10)19(15,17)18/h2-4,6H,7H2,1H3/b8-4+.
What are the key properties of (E)-4-(5-fluoro-1,1,3-trioxo-1,2-benzothiazol-2-yl)-3-methylbut-2-enenitrile?
(E)-4-(5-fluoro-1,1,3-trioxo-1,2-benzothiazol-2-yl)-3-methylbut-2-enenitrile has a molecular weight of 280.28 g/mol, XLogP of 1.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(5-fluoro-1,1,3-trioxo-1,2-benzothiazol-2-yl)-3-methylbut-2-enenitrile is sourced from PubChem (CID 70464639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).