(3R)-3-(5-amino-3-chloro-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

C13H17ClFN3O2S — CID 89095186

IUPAC(3R)-3-(5-amino-3-chloro-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC1(C)C(N)=N[C@](C)(c2cc(N)cc(Cl)c2F)CS1(=O)=O
InChIInChI=1S/C13H17ClFN3O2S/c1-12(2)11(17)18-13(3,6-21(12,19)20)8-4-7(16)5-9(14)10(8)15/h4-5H,6,16H2,1-3H3,(H2,17,18)/t13-/m0/s1
InChIKeyVQVWJAIQYZNJTD-ZDUSSCGKSA-N
MW333.82 g/mol
LogP1.84
Rot. Bonds1

About (3R)-3-(5-amino-3-chloro-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

(3R)-3-(5-amino-3-chloro-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 89095186) has the molecular formula C13H17ClFN3O2S and a molecular weight of 333.82 g/mol. Its IUPAC name is (3R)-3-(5-amino-3-chloro-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3R)-3-(5-amino-3-chloro-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID89095186
Molecular FormulaC13H17ClFN3O2S
Molecular Weight333.82 g/mol
Exact Mass333.07
IUPAC Name(3R)-3-(5-amino-3-chloro-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC1(C)C(N)=N[C@](C)(c2cc(N)cc(Cl)c2F)CS1(=O)=O
InChIInChI=1S/C13H17ClFN3O2S/c1-12(2)11(17)18-13(3,6-21(12,19)20)8-4-7(16)5-9(14)10(8)15/h4-5H,6,16H2,1-3H3,(H2,17,18)/t13-/m0/s1
InChIKeyVQVWJAIQYZNJTD-ZDUSSCGKSA-N
XLogP1.84
TPSA98.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

US9499502, Table A: Entry 2
CID 86715778
(2S,3R)-3-(5-amino-2-fluorophenyl)-2-fluoro-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 86715887
US9499502, Table A: Entry 60
CID 89095147
US9499502, Table A: Entry 7
CID 89095184
US9499502, Table A: Entry 13
CID 89095188
US9499502, Table A: Entry 47
CID 89095196
US9499502, Table A: Entry 28
CID 89095212
US9499502, Table A: Entry 27
CID 89095214
US9499502, Table A: Entry 35
CID 89095222
US9499502, Table A: Entry 39
CID 89095224
US9181236, Table A, 17
CID 89419817
US9181236, Table A, 7
CID 89419828

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(5-amino-3-chloro-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The IUPAC name of (3R)-3-(5-amino-3-chloro-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 89095186) is (3R)-3-(5-amino-3-chloro-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3R)-3-(5-amino-3-chloro-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3R)-3-(5-amino-3-chloro-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is CC1(C)C(N)=N[C@](C)(c2cc(N)cc(Cl)c2F)CS1(=O)=O.
What is the InChIKey of (3R)-3-(5-amino-3-chloro-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is VQVWJAIQYZNJTD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H17ClFN3O2S/c1-12(2)11(17)18-13(3,6-21(12,19)20)8-4-7(16)5-9(14)10(8)15/h4-5H,6,16H2,1-3H3,(H2,17,18)/t13-/m0/s1.
What are the key properties of (3R)-3-(5-amino-3-chloro-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
(3R)-3-(5-amino-3-chloro-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 333.82 g/mol, XLogP of 1.84, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(5-amino-3-chloro-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 89095186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).