(5R,6R)-5-(5-bromo-2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-phenyl-6H-1,2,4-thiadiazin-3-amine

C17H16BrF2N3O2S — CID 51352080

IUPAC(5R,6R)-5-(5-bromo-2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-phenyl-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2cc(Br)c(F)cc2F)[C@@H](c2ccccc2)S1(=O)=O
InChIInChI=1S/C17H16BrF2N3O2S/c1-17(11-8-12(18)14(20)9-13(11)19)15(10-6-4-3-5-7-10)26(24,25)23(2)16(21)22-17/h3-9,15H,1-2H3,(H2,21,22)/t15-,17-/m1/s1
InChIKeyZNTRBPILJRJCPT-NVXWUHKLSA-N
MW444.30 g/mol
LogP3.27
Rot. Bonds2

About (5R,6R)-5-(5-bromo-2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-phenyl-6H-1,2,4-thiadiazin-3-amine

(5R,6R)-5-(5-bromo-2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-phenyl-6H-1,2,4-thiadiazin-3-amine (PubChem CID 51352080) has the molecular formula C17H16BrF2N3O2S and a molecular weight of 444.30 g/mol. Its IUPAC name is (5R,6R)-5-(5-bromo-2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-phenyl-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound Name(5R,6R)-5-(5-bromo-2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-phenyl-6H-1,2,4-thiadiazin-3-amine
PubChem CID51352080
Molecular FormulaC17H16BrF2N3O2S
Molecular Weight444.30 g/mol
Exact Mass443.01
IUPAC Name(5R,6R)-5-(5-bromo-2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-phenyl-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2cc(Br)c(F)cc2F)[C@@H](c2ccccc2)S1(=O)=O
InChIInChI=1S/C17H16BrF2N3O2S/c1-17(11-8-12(18)14(20)9-13(11)19)15(10-6-4-3-5-7-10)26(24,25)23(2)16(21)22-17/h3-9,15H,1-2H3,(H2,21,22)/t15-,17-/m1/s1
InChIKeyZNTRBPILJRJCPT-NVXWUHKLSA-N
XLogP3.27
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.30
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(5R,6R)-5-(2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-(4-phenylphenyl)-6H-1,2,4-thiadiazin-3-amine
CID 51352473
(5S,6S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6-phenyl-6H-1,2,4-thiadiazin-3-amine
CID 51352287
1-[4-[(5R,6R)-3-amino-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-6-yl]phenyl]-2,2-dimethylpropan-1-one
CID 51351916
(5R,6R)-5-(2,4-difluorophenyl)-6-[4-(1-ethoxy-2-methylpropan-2-yl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 51352469
1-[4-[(5R,6R)-3-amino-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-6-yl]phenyl]cyclopropane-1-carbonitrile
CID 51351919
(5R,6R)-5-(2,5-difluorophenyl)-6-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 51351918
(5R,6R)-5-(2,5-difluorophenyl)-6-[4-(1-ethoxy-2-methylpropan-2-yl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 51351917
(5R,6S)-5-(2,4-difluorophenyl)-2-methyl-1,1-dioxo-6-(4-prop-1-en-2-ylphenyl)-6H-1,2,4-thiadiazine-3,5-diamine
CID 66581203
2-amino-2'-bromo-3'-fluoro-3-methylspiro[imidazole-5,9'-xanthene]-4-one
CID 67457293
(4aR,7aR)-4a-(5-bromo-2-fluorophenyl)-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine
CID 129201667
(5R,6S)-2-amino-3,6-dimethyl-5-[3-(pentafluoro-λ6-sulfanyl)phenyl]-6-(2,4,6-trifluorophenyl)-5H-pyrimidin-4-one
CID 52933626
6-(5-bromo-2-fluorophenyl)-3,3,6-trimethyl-2λ6-thia-5-azabicyclo[2.2.0]hex-4-ene 2,2-dioxide
CID 90033412

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-5-(5-bromo-2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-phenyl-6H-1,2,4-thiadiazin-3-amine?
The IUPAC name of (5R,6R)-5-(5-bromo-2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-phenyl-6H-1,2,4-thiadiazin-3-amine (CID 51352080) is (5R,6R)-5-(5-bromo-2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-phenyl-6H-1,2,4-thiadiazin-3-amine.
What is the SMILES notation for (5R,6R)-5-(5-bromo-2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-phenyl-6H-1,2,4-thiadiazin-3-amine?
The canonical SMILES for (5R,6R)-5-(5-bromo-2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-phenyl-6H-1,2,4-thiadiazin-3-amine is CN1C(N)=N[C@](C)(c2cc(Br)c(F)cc2F)[C@@H](c2ccccc2)S1(=O)=O.
What is the InChIKey of (5R,6R)-5-(5-bromo-2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-phenyl-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is ZNTRBPILJRJCPT-NVXWUHKLSA-N. The full InChI is InChI=1S/C17H16BrF2N3O2S/c1-17(11-8-12(18)14(20)9-13(11)19)15(10-6-4-3-5-7-10)26(24,25)23(2)16(21)22-17/h3-9,15H,1-2H3,(H2,21,22)/t15-,17-/m1/s1.
What are the key properties of (5R,6R)-5-(5-bromo-2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-phenyl-6H-1,2,4-thiadiazin-3-amine?
(5R,6R)-5-(5-bromo-2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-phenyl-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 444.30 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-5-(5-bromo-2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-phenyl-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 51352080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).