5-[5-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)thiophen-3-yl]-2-fluorobenzonitrile

C16H15FN4O2S2 — CID 77411867

IUPAC5-[5-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)thiophen-3-yl]-2-fluorobenzonitrile
SMILESCN1C(N)=NC(C)(c2cc(-c3ccc(F)c(C#N)c3)cs2)CS1(=O)=O
InChIInChI=1S/C16H15FN4O2S2/c1-16(9-25(22,23)21(2)15(19)20-16)14-6-12(8-24-14)10-3-4-13(17)11(5-10)7-18/h3-6,8H,9H2,1-2H3,(H2,19,20)
InChIKeyBRXXBTMKBTXEJJ-UHFFFAOYSA-N
MW378.45 g/mol
LogP2.23
Rot. Bonds2

About 5-[5-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)thiophen-3-yl]-2-fluorobenzonitrile

5-[5-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)thiophen-3-yl]-2-fluorobenzonitrile (PubChem CID 77411867) has the molecular formula C16H15FN4O2S2 and a molecular weight of 378.45 g/mol. Its IUPAC name is 5-[5-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)thiophen-3-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[5-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)thiophen-3-yl]-2-fluorobenzonitrile
PubChem CID77411867
Molecular FormulaC16H15FN4O2S2
Molecular Weight378.45 g/mol
Exact Mass378.06
IUPAC Name5-[5-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)thiophen-3-yl]-2-fluorobenzonitrile
SMILESCN1C(N)=NC(C)(c2cc(-c3ccc(F)c(C#N)c3)cs2)CS1(=O)=O
InChIInChI=1S/C16H15FN4O2S2/c1-16(9-25(22,23)21(2)15(19)20-16)14-6-12(8-24-14)10-3-4-13(17)11(5-10)7-18/h3-6,8H,9H2,1-2H3,(H2,19,20)
InChIKeyBRXXBTMKBTXEJJ-UHFFFAOYSA-N
XLogP2.23
TPSA99.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)thiophen-3-yl]-2-fluorobenzonitrile?
The IUPAC name of 5-[5-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)thiophen-3-yl]-2-fluorobenzonitrile (CID 77411867) is 5-[5-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)thiophen-3-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[5-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)thiophen-3-yl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[5-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)thiophen-3-yl]-2-fluorobenzonitrile is CN1C(N)=NC(C)(c2cc(-c3ccc(F)c(C#N)c3)cs2)CS1(=O)=O.
What is the InChIKey of 5-[5-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)thiophen-3-yl]-2-fluorobenzonitrile?
The InChIKey is BRXXBTMKBTXEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O2S2/c1-16(9-25(22,23)21(2)15(19)20-16)14-6-12(8-24-14)10-3-4-13(17)11(5-10)7-18/h3-6,8H,9H2,1-2H3,(H2,19,20).
What are the key properties of 5-[5-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)thiophen-3-yl]-2-fluorobenzonitrile?
5-[5-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)thiophen-3-yl]-2-fluorobenzonitrile has a molecular weight of 378.45 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)thiophen-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 77411867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).