(2E)-2-[4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]-2-(4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-yl)acetonitrile

C21H14FN5S2 — CID 2330332

IUPAC(2E)-2-[4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]-2-(4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-yl)acetonitrile
SMILESCN1C(c2ccc(F)cc2)=CS/C1=C(\C#N)c1nnc2n1-c1ccccc1SC2
InChIInChI=1S/C21H14FN5S2/c1-26-17(13-6-8-14(22)9-7-13)11-29-21(26)15(10-23)20-25-24-19-12-28-18-5-3-2-4-16(18)27(19)20/h2-9,11H,12H2,1H3/b21-15+
InChIKeyNOPJLNHXWAJIRQ-RCCKNPSSSA-N
MW419.51 g/mol
LogP4.88
Rot. Bonds2

About (2E)-2-[4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]-2-(4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-yl)acetonitrile

(2E)-2-[4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]-2-(4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-yl)acetonitrile (PubChem CID 2330332) has the molecular formula C21H14FN5S2 and a molecular weight of 419.51 g/mol. Its IUPAC name is (2E)-2-[4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]-2-(4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-yl)acetonitrile.

Molecular Properties

Compound Name(2E)-2-[4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]-2-(4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-yl)acetonitrile
PubChem CID2330332
Molecular FormulaC21H14FN5S2
Molecular Weight419.51 g/mol
Exact Mass419.07
IUPAC Name(2E)-2-[4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]-2-(4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-yl)acetonitrile
SMILESCN1C(c2ccc(F)cc2)=CS/C1=C(\C#N)c1nnc2n1-c1ccccc1SC2
InChIInChI=1S/C21H14FN5S2/c1-26-17(13-6-8-14(22)9-7-13)11-29-21(26)15(10-23)20-25-24-19-12-28-18-5-3-2-4-16(18)27(19)20/h2-9,11H,12H2,1H3/b21-15+
InChIKeyNOPJLNHXWAJIRQ-RCCKNPSSSA-N
XLogP4.88
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 (2E)-2-[4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]-2-(4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-yl)acetonitrile?
The IUPAC name of (2E)-2-[4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]-2-(4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-yl)acetonitrile (CID 2330332) is (2E)-2-[4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]-2-(4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-yl)acetonitrile.
What is the SMILES notation for (2E)-2-[4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]-2-(4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-yl)acetonitrile?
The canonical SMILES for (2E)-2-[4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]-2-(4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-yl)acetonitrile is CN1C(c2ccc(F)cc2)=CS/C1=C(\C#N)c1nnc2n1-c1ccccc1SC2.
What is the InChIKey of (2E)-2-[4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]-2-(4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-yl)acetonitrile?
The InChIKey is NOPJLNHXWAJIRQ-RCCKNPSSSA-N. The full InChI is InChI=1S/C21H14FN5S2/c1-26-17(13-6-8-14(22)9-7-13)11-29-21(26)15(10-23)20-25-24-19-12-28-18-5-3-2-4-16(18)27(19)20/h2-9,11H,12H2,1H3/b21-15+.
What are the key properties of (2E)-2-[4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]-2-(4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-yl)acetonitrile?
(2E)-2-[4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]-2-(4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-yl)acetonitrile has a molecular weight of 419.51 g/mol, XLogP of 4.88, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]-2-(4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-yl)acetonitrile is sourced from PubChem (CID 2330332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).