2-methyl-3-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]-2H-1,4-benzothiazine

C14H12F3NS — CID 90877226

IUPAC2-methyl-3-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]-2H-1,4-benzothiazine
SMILESC=C/C(=C\C1=Nc2ccccc2SC1C)C(F)(F)F
InChIInChI=1S/C14H12F3NS/c1-3-10(14(15,16)17)8-12-9(2)19-13-7-5-4-6-11(13)18-12/h3-9H,1H2,2H3/b10-8+
InChIKeyKOOTUHRDINEJMT-CSKARUKUSA-N
MW283.32 g/mol
LogP4.93
Rot. Bonds2

About 2-methyl-3-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]-2H-1,4-benzothiazine

2-methyl-3-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]-2H-1,4-benzothiazine (PubChem CID 90877226) has the molecular formula C14H12F3NS and a molecular weight of 283.32 g/mol. Its IUPAC name is 2-methyl-3-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]-2H-1,4-benzothiazine.

Molecular Properties

Compound Name2-methyl-3-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]-2H-1,4-benzothiazine
PubChem CID90877226
Molecular FormulaC14H12F3NS
Molecular Weight283.32 g/mol
Exact Mass283.06
IUPAC Name2-methyl-3-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]-2H-1,4-benzothiazine
SMILESC=C/C(=C\C1=Nc2ccccc2SC1C)C(F)(F)F
InChIInChI=1S/C14H12F3NS/c1-3-10(14(15,16)17)8-12-9(2)19-13-7-5-4-6-11(13)18-12/h3-9H,1H2,2H3/b10-8+
InChIKeyKOOTUHRDINEJMT-CSKARUKUSA-N
XLogP4.93
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]-2H-1,4-benzothiazine?
The IUPAC name of 2-methyl-3-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]-2H-1,4-benzothiazine (CID 90877226) is 2-methyl-3-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]-2H-1,4-benzothiazine.
What is the SMILES notation for 2-methyl-3-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]-2H-1,4-benzothiazine?
The canonical SMILES for 2-methyl-3-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]-2H-1,4-benzothiazine is C=C/C(=C\C1=Nc2ccccc2SC1C)C(F)(F)F.
What is the InChIKey of 2-methyl-3-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]-2H-1,4-benzothiazine?
The InChIKey is KOOTUHRDINEJMT-CSKARUKUSA-N. The full InChI is InChI=1S/C14H12F3NS/c1-3-10(14(15,16)17)8-12-9(2)19-13-7-5-4-6-11(13)18-12/h3-9H,1H2,2H3/b10-8+.
What are the key properties of 2-methyl-3-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]-2H-1,4-benzothiazine?
2-methyl-3-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]-2H-1,4-benzothiazine has a molecular weight of 283.32 g/mol, XLogP of 4.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]-2H-1,4-benzothiazine is sourced from PubChem (CID 90877226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).