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 3311132

IUPAC2-[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)=CSC1=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
InChIKeyNOPJLNHXWAJIRQ-UHFFFAOYSA-N
MW419.51 g/mol
LogP4.88
Rot. Bonds2

About 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

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 3311132) has the molecular formula C21H14FN5S2 and a molecular weight of 419.51 g/mol. Its IUPAC name is 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 Name2-[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 CID3311132
Molecular FormulaC21H14FN5S2
Molecular Weight419.51 g/mol
Exact Mass419.07
IUPAC Name2-[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)=CSC1=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
InChIKeyNOPJLNHXWAJIRQ-UHFFFAOYSA-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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Related Compounds

CID 2816686
CID 2816686
CID 2324715
CID 2324715
CID 2330332
CID 2330332
CID 2330331
CID 2330331
CID 3062855
CID 3062855
CID 2324714
CID 2324714
CID 14199025
CID 14199025
CID 2317560
CID 2317560
CID 2816773
CID 2816773
CID 2816774
CID 2816774
CID 2100709
CID 2100709
CID 139232618
CID 139232618

Frequently Asked Questions

What is the IUPAC name of 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 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 3311132) is 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 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 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)=CSC1=C(C#N)c1nnc2n1-c1ccccc1SC2.
What is the InChIKey of 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-UHFFFAOYSA-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.
What are the key properties of 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?
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 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 3311132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).