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

C17H17FN4OS2 — CID 157430743

IUPAC5-[5-[(5S)-3-amino-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-5-yl]thiophen-3-yl]-2-fluorobenzonitrile
SMILESC=S1(=O)C[C@@](C)(c2cc(-c3ccc(F)c(C#N)c3)cs2)N=C(N)N1C
InChIInChI=1S/C17H17FN4OS2/c1-17(10-25(3,23)22(2)16(20)21-17)15-7-13(9-24-15)11-4-5-14(18)12(6-11)8-19/h4-7,9H,3,10H2,1-2H3,(H2,20,21)/t17-,25?/m0/s1
InChIKeyHKSULIDKYRLBFH-LFUZPPSTSA-N
MW376.48 g/mol
LogP2.53
Rot. Bonds2

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

5-[5-[(5S)-3-amino-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-5-yl]thiophen-3-yl]-2-fluorobenzonitrile (PubChem CID 157430743) has the molecular formula C17H17FN4OS2 and a molecular weight of 376.48 g/mol. Its IUPAC name is 5-[5-[(5S)-3-amino-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-5-yl]thiophen-3-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[5-[(5S)-3-amino-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-5-yl]thiophen-3-yl]-2-fluorobenzonitrile
PubChem CID157430743
Molecular FormulaC17H17FN4OS2
Molecular Weight376.48 g/mol
Exact Mass376.08
IUPAC Name5-[5-[(5S)-3-amino-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-5-yl]thiophen-3-yl]-2-fluorobenzonitrile
SMILESC=S1(=O)C[C@@](C)(c2cc(-c3ccc(F)c(C#N)c3)cs2)N=C(N)N1C
InChIInChI=1S/C17H17FN4OS2/c1-17(10-25(3,23)22(2)16(20)21-17)15-7-13(9-24-15)11-4-5-14(18)12(6-11)8-19/h4-7,9H,3,10H2,1-2H3,(H2,20,21)/t17-,25?/m0/s1
InChIKeyHKSULIDKYRLBFH-LFUZPPSTSA-N
XLogP2.53
TPSA82.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(5S)-3-amino-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-5-yl]thiophen-3-yl]-2-fluorobenzonitrile?
The IUPAC name of 5-[5-[(5S)-3-amino-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-5-yl]thiophen-3-yl]-2-fluorobenzonitrile (CID 157430743) is 5-[5-[(5S)-3-amino-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-5-yl]thiophen-3-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[5-[(5S)-3-amino-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-5-yl]thiophen-3-yl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[5-[(5S)-3-amino-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-5-yl]thiophen-3-yl]-2-fluorobenzonitrile is C=S1(=O)C[C@@](C)(c2cc(-c3ccc(F)c(C#N)c3)cs2)N=C(N)N1C.
What is the InChIKey of 5-[5-[(5S)-3-amino-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-5-yl]thiophen-3-yl]-2-fluorobenzonitrile?
The InChIKey is HKSULIDKYRLBFH-LFUZPPSTSA-N. The full InChI is InChI=1S/C17H17FN4OS2/c1-17(10-25(3,23)22(2)16(20)21-17)15-7-13(9-24-15)11-4-5-14(18)12(6-11)8-19/h4-7,9H,3,10H2,1-2H3,(H2,20,21)/t17-,25?/m0/s1.
What are the key properties of 5-[5-[(5S)-3-amino-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-5-yl]thiophen-3-yl]-2-fluorobenzonitrile?
5-[5-[(5S)-3-amino-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-5-yl]thiophen-3-yl]-2-fluorobenzonitrile has a molecular weight of 376.48 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(5S)-3-amino-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-5-yl]thiophen-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 157430743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).