(5S)-5-[3-fluoro-5-[3-(2H-pyrrol-5-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine

C20H21FN4OS2 — CID 159877043

IUPAC(5S)-5-[3-fluoro-5-[3-(2H-pyrrol-5-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
SMILESC=S1(=O)C[C@@](C)(c2sc(-c3cccc(C4=NCC=C4)c3)cc2F)N=C(N)N1C
InChIInChI=1S/C20H21FN4OS2/c1-20(12-28(3,26)25(2)19(22)24-20)18-15(21)11-17(27-18)14-7-4-6-13(10-14)16-8-5-9-23-16/h4-8,10-11H,3,9,12H2,1-2H3,(H2,22,24)/t20-,28?/m0/s1
InChIKeyNTAQDTJVKRXZPJ-CQHAJPFMSA-N
MW416.55 g/mol
LogP3.02
Rot. Bonds3

About (5S)-5-[3-fluoro-5-[3-(2H-pyrrol-5-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine

(5S)-5-[3-fluoro-5-[3-(2H-pyrrol-5-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 159877043) has the molecular formula C20H21FN4OS2 and a molecular weight of 416.55 g/mol. Its IUPAC name is (5S)-5-[3-fluoro-5-[3-(2H-pyrrol-5-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound Name(5S)-5-[3-fluoro-5-[3-(2H-pyrrol-5-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
PubChem CID159877043
Molecular FormulaC20H21FN4OS2
Molecular Weight416.55 g/mol
Exact Mass416.11
IUPAC Name(5S)-5-[3-fluoro-5-[3-(2H-pyrrol-5-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
SMILESC=S1(=O)C[C@@](C)(c2sc(-c3cccc(C4=NCC=C4)c3)cc2F)N=C(N)N1C
InChIInChI=1S/C20H21FN4OS2/c1-20(12-28(3,26)25(2)19(22)24-20)18-15(21)11-17(27-18)14-7-4-6-13(10-14)16-8-5-9-23-16/h4-8,10-11H,3,9,12H2,1-2H3,(H2,22,24)/t20-,28?/m0/s1
InChIKeyNTAQDTJVKRXZPJ-CQHAJPFMSA-N
XLogP3.02
TPSA71.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5S)-5-[3-fluoro-5-[3-(2H-pyrrol-5-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine with MolForge

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Related Compounds

5-[5-[(5S)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophen-3-yl]-2-fluorobenzonitrile
CID 68111513
US11021493, Example 256
CID 135125718
3-[5-[(5S)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophen-3-yl]-5-fluorobenzonitrile
CID 51352057
(5S)-5-[5-(3-fluorophenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 51352100
5-[5-[(5S)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-methylthiophen-2-yl]-2-fluorobenzonitrile
CID 68111831
(5S)-5-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methylthiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 68111833
3-[5-[(5S)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-methylthiophen-2-yl]-5-fluorobenzonitrile
CID 68111879
5-[5-(3-fluorophenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 75629884
5-[5-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)thiophen-3-yl]-2-fluorobenzonitrile
CID 77411867
(5S)-5-[5-[3-(2-aminoethynyl)phenyl]-3-(trifluoromethyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 117835075
5-[5-[3-[(E)-2-amino-2-methoxyethenyl]phenyl]-3-fluorothiophen-2-yl]-2-methyl-1-oxo-5,6-dihydro-1,2,4-thiadiazin-3-amine
CID 134480256
(5S)-5-[3-fluoro-5-[3-(2H-pyrrol-5-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 146813559

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[3-fluoro-5-[3-(2H-pyrrol-5-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine?
The IUPAC name of (5S)-5-[3-fluoro-5-[3-(2H-pyrrol-5-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine (CID 159877043) is (5S)-5-[3-fluoro-5-[3-(2H-pyrrol-5-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine.
What is the SMILES notation for (5S)-5-[3-fluoro-5-[3-(2H-pyrrol-5-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine?
The canonical SMILES for (5S)-5-[3-fluoro-5-[3-(2H-pyrrol-5-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine is C=S1(=O)C[C@@](C)(c2sc(-c3cccc(C4=NCC=C4)c3)cc2F)N=C(N)N1C.
What is the InChIKey of (5S)-5-[3-fluoro-5-[3-(2H-pyrrol-5-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is NTAQDTJVKRXZPJ-CQHAJPFMSA-N. The full InChI is InChI=1S/C20H21FN4OS2/c1-20(12-28(3,26)25(2)19(22)24-20)18-15(21)11-17(27-18)14-7-4-6-13(10-14)16-8-5-9-23-16/h4-8,10-11H,3,9,12H2,1-2H3,(H2,22,24)/t20-,28?/m0/s1.
What are the key properties of (5S)-5-[3-fluoro-5-[3-(2H-pyrrol-5-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine?
(5S)-5-[3-fluoro-5-[3-(2H-pyrrol-5-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 416.55 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[3-fluoro-5-[3-(2H-pyrrol-5-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 159877043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).