(5R)-5-[2-fluoro-5-[5-(1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]phenyl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine

C17H17FN6O2S2 — CID 161116023

IUPAC(5R)-5-[2-fluoro-5-[5-(1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]phenyl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
SMILESC=S1(=O)C[C@@](C)(c2cc(-c3nnc(-c4cncs4)o3)ccc2F)N=C(N)N1C
InChIInChI=1S/C17H17FN6O2S2/c1-17(8-28(3,25)24(2)16(19)21-17)11-6-10(4-5-12(11)18)14-22-23-15(26-14)13-7-20-9-27-13/h4-7,9H,3,8H2,1-2H3,(H2,19,21)/t17-,28?/m0/s1
InChIKeyHAERQLIKSBGVRS-FQSKIORSSA-N
MW420.50 g/mol
LogP2.11
Rot. Bonds3

About (5R)-5-[2-fluoro-5-[5-(1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]phenyl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine

(5R)-5-[2-fluoro-5-[5-(1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]phenyl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 161116023) has the molecular formula C17H17FN6O2S2 and a molecular weight of 420.50 g/mol. Its IUPAC name is (5R)-5-[2-fluoro-5-[5-(1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]phenyl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound Name(5R)-5-[2-fluoro-5-[5-(1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]phenyl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
PubChem CID161116023
Molecular FormulaC17H17FN6O2S2
Molecular Weight420.50 g/mol
Exact Mass420.08
IUPAC Name(5R)-5-[2-fluoro-5-[5-(1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]phenyl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
SMILESC=S1(=O)C[C@@](C)(c2cc(-c3nnc(-c4cncs4)o3)ccc2F)N=C(N)N1C
InChIInChI=1S/C17H17FN6O2S2/c1-17(8-28(3,25)24(2)16(19)21-17)11-6-10(4-5-12(11)18)14-22-23-15(26-14)13-7-20-9-27-13/h4-7,9H,3,8H2,1-2H3,(H2,19,21)/t17-,28?/m0/s1
InChIKeyHAERQLIKSBGVRS-FQSKIORSSA-N
XLogP2.11
TPSA110.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

(5R)-5-[2-fluoro-5-[5-(1,3-thiazol-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 73776739
(5S)-2,5-dimethyl-5-[5-[3-(1,3,4-oxadiazol-2-yl)phenyl]-1,3-thiazol-2-yl]-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 74222681
(5R)-5-[2-fluoro-5-[5-(1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 73776740
5-[5-(4-Fluorophenyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-amine
CID 83325562
5-[2-Fluoro-5-[5-(1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]phenyl]-2-methyl-1-oxo-5,6-dihydro-1,2,4-thiadiazin-3-amine
CID 134422981
(5S)-5-[3-fluoro-5-[5-(1,3,4-oxadiazol-2-yl)-3-pyridinyl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
CID 157870850
Methyl 3-[1-ethylsulfonyl-2-[5-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]ethyl]benzoate
CID 169835226
3-[[4-[5-(Difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-imino-1-oxo-3-[3-(1,3-thiazol-5-yl)phenyl]-1,4-thiazinane-4-carboxamide
CID 177255543
(5S)-5-[5-[3-fluoro-5-(1,3,4-oxadiazol-2-yl)phenyl]-1,3-thiazol-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 74222682
(5R)-5-[2-fluoro-5-[5-(1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]phenyl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
CID 157918740
(5R)-5-[2-fluoro-5-[5-(1,3-thiazol-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
CID 161116024
2,5-dimethyl-5-[5-[3-(1,3,4-oxadiazol-2-yl)phenyl]-1,3-thiazol-2-yl]-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 123779948

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[2-fluoro-5-[5-(1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]phenyl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine?
The IUPAC name of (5R)-5-[2-fluoro-5-[5-(1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]phenyl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine (CID 161116023) is (5R)-5-[2-fluoro-5-[5-(1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]phenyl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine.
What is the SMILES notation for (5R)-5-[2-fluoro-5-[5-(1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]phenyl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine?
The canonical SMILES for (5R)-5-[2-fluoro-5-[5-(1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]phenyl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine is C=S1(=O)C[C@@](C)(c2cc(-c3nnc(-c4cncs4)o3)ccc2F)N=C(N)N1C.
What is the InChIKey of (5R)-5-[2-fluoro-5-[5-(1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]phenyl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is HAERQLIKSBGVRS-FQSKIORSSA-N. The full InChI is InChI=1S/C17H17FN6O2S2/c1-17(8-28(3,25)24(2)16(19)21-17)11-6-10(4-5-12(11)18)14-22-23-15(26-14)13-7-20-9-27-13/h4-7,9H,3,8H2,1-2H3,(H2,19,21)/t17-,28?/m0/s1.
What are the key properties of (5R)-5-[2-fluoro-5-[5-(1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]phenyl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine?
(5R)-5-[2-fluoro-5-[5-(1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]phenyl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 420.50 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[2-fluoro-5-[5-(1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]phenyl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 161116023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).