3-methyl-1-(3-nitrophenyl)-6-(trifluoromethyl)pyrazolo[5,4-d][1,3]thiazine-4-thione

C13H7F3N4O2S2 — CID 10981554

IUPAC3-methyl-1-(3-nitrophenyl)-6-(trifluoromethyl)pyrazolo[5,4-d][1,3]thiazine-4-thione
SMILESCc1nn(-c2cccc([N+](=O)[O-])c2)c2nc(C(F)(F)F)sc(=S)c12
InChIInChI=1S/C13H7F3N4O2S2/c1-6-9-10(17-12(13(14,15)16)24-11(9)23)19(18-6)7-3-2-4-8(5-7)20(21)22/h2-5H,1H3
InChIKeyIHGRNZIZBBLPNL-UHFFFAOYSA-N
MW372.35 g/mol
LogP4.45
Rot. Bonds2

About 3-methyl-1-(3-nitrophenyl)-6-(trifluoromethyl)pyrazolo[5,4-d][1,3]thiazine-4-thione

3-methyl-1-(3-nitrophenyl)-6-(trifluoromethyl)pyrazolo[5,4-d][1,3]thiazine-4-thione (PubChem CID 10981554) has the molecular formula C13H7F3N4O2S2 and a molecular weight of 372.35 g/mol. Its IUPAC name is 3-methyl-1-(3-nitrophenyl)-6-(trifluoromethyl)pyrazolo[5,4-d][1,3]thiazine-4-thione.

Molecular Properties

Compound Name3-methyl-1-(3-nitrophenyl)-6-(trifluoromethyl)pyrazolo[5,4-d][1,3]thiazine-4-thione
PubChem CID10981554
Molecular FormulaC13H7F3N4O2S2
Molecular Weight372.35 g/mol
Exact Mass372.00
IUPAC Name3-methyl-1-(3-nitrophenyl)-6-(trifluoromethyl)pyrazolo[5,4-d][1,3]thiazine-4-thione
SMILESCc1nn(-c2cccc([N+](=O)[O-])c2)c2nc(C(F)(F)F)sc(=S)c12
InChIInChI=1S/C13H7F3N4O2S2/c1-6-9-10(17-12(13(14,15)16)24-11(9)23)19(18-6)7-3-2-4-8(5-7)20(21)22/h2-5H,1H3
InChIKeyIHGRNZIZBBLPNL-UHFFFAOYSA-N
XLogP4.45
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.35
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3-nitrophenyl)-6-(trifluoromethyl)pyrazolo[5,4-d][1,3]thiazine-4-thione?
The IUPAC name of 3-methyl-1-(3-nitrophenyl)-6-(trifluoromethyl)pyrazolo[5,4-d][1,3]thiazine-4-thione (CID 10981554) is 3-methyl-1-(3-nitrophenyl)-6-(trifluoromethyl)pyrazolo[5,4-d][1,3]thiazine-4-thione.
What is the SMILES notation for 3-methyl-1-(3-nitrophenyl)-6-(trifluoromethyl)pyrazolo[5,4-d][1,3]thiazine-4-thione?
The canonical SMILES for 3-methyl-1-(3-nitrophenyl)-6-(trifluoromethyl)pyrazolo[5,4-d][1,3]thiazine-4-thione is Cc1nn(-c2cccc([N+](=O)[O-])c2)c2nc(C(F)(F)F)sc(=S)c12.
What is the InChIKey of 3-methyl-1-(3-nitrophenyl)-6-(trifluoromethyl)pyrazolo[5,4-d][1,3]thiazine-4-thione?
The InChIKey is IHGRNZIZBBLPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N4O2S2/c1-6-9-10(17-12(13(14,15)16)24-11(9)23)19(18-6)7-3-2-4-8(5-7)20(21)22/h2-5H,1H3.
What are the key properties of 3-methyl-1-(3-nitrophenyl)-6-(trifluoromethyl)pyrazolo[5,4-d][1,3]thiazine-4-thione?
3-methyl-1-(3-nitrophenyl)-6-(trifluoromethyl)pyrazolo[5,4-d][1,3]thiazine-4-thione has a molecular weight of 372.35 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3-nitrophenyl)-6-(trifluoromethyl)pyrazolo[5,4-d][1,3]thiazine-4-thione is sourced from PubChem (CID 10981554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).