methyl N-[(3R)-3-(5-bromo-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate

C15H18BrFN2O4S — CID 86715896

IUPACmethyl N-[(3R)-3-(5-bromo-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate
SMILESCOC(=O)NC1=N[C@](C)(c2cc(Br)ccc2F)CS(=O)(=O)C1(C)C
InChIInChI=1S/C15H18BrFN2O4S/c1-14(2)12(18-13(20)23-4)19-15(3,8-24(14,21)22)10-7-9(16)5-6-11(10)17/h5-7H,8H2,1-4H3,(H,18,19,20)/t15-/m0/s1
InChIKeyKFOYEECRAZILRT-HNNXBMFYSA-N
MW421.29 g/mol
LogP2.76
Rot. Bonds1

About methyl N-[(3R)-3-(5-bromo-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate

methyl N-[(3R)-3-(5-bromo-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate (PubChem CID 86715896) has the molecular formula C15H18BrFN2O4S and a molecular weight of 421.29 g/mol. Its IUPAC name is methyl N-[(3R)-3-(5-bromo-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(3R)-3-(5-bromo-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate
PubChem CID86715896
Molecular FormulaC15H18BrFN2O4S
Molecular Weight421.29 g/mol
Exact Mass420.02
IUPAC Namemethyl N-[(3R)-3-(5-bromo-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate
SMILESCOC(=O)NC1=N[C@](C)(c2cc(Br)ccc2F)CS(=O)(=O)C1(C)C
InChIInChI=1S/C15H18BrFN2O4S/c1-14(2)12(18-13(20)23-4)19-15(3,8-24(14,21)22)10-7-9(16)5-6-11(10)17/h5-7H,8H2,1-4H3,(H,18,19,20)/t15-/m0/s1
InChIKeyKFOYEECRAZILRT-HNNXBMFYSA-N
XLogP2.76
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.29
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(3R)-3-(5-bromo-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate?
The IUPAC name of methyl N-[(3R)-3-(5-bromo-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate (CID 86715896) is methyl N-[(3R)-3-(5-bromo-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate.
What is the SMILES notation for methyl N-[(3R)-3-(5-bromo-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate?
The canonical SMILES for methyl N-[(3R)-3-(5-bromo-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate is COC(=O)NC1=N[C@](C)(c2cc(Br)ccc2F)CS(=O)(=O)C1(C)C.
What is the InChIKey of methyl N-[(3R)-3-(5-bromo-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate?
The InChIKey is KFOYEECRAZILRT-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H18BrFN2O4S/c1-14(2)12(18-13(20)23-4)19-15(3,8-24(14,21)22)10-7-9(16)5-6-11(10)17/h5-7H,8H2,1-4H3,(H,18,19,20)/t15-/m0/s1.
What are the key properties of methyl N-[(3R)-3-(5-bromo-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate?
methyl N-[(3R)-3-(5-bromo-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate has a molecular weight of 421.29 g/mol, XLogP of 2.76, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3R)-3-(5-bromo-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate is sourced from PubChem (CID 86715896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).