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

C18H23BrF2N2O4S — CID 86715716

IUPACtert-butyl N-[(2S,3R)-3-(5-bromo-2-fluorophenyl)-2-fluoro-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=N[C@](C)(c2cc(Br)ccc2F)[C@@H](F)S(=O)(=O)C1(C)C
InChIInChI=1S/C18H23BrF2N2O4S/c1-16(2,3)27-15(24)22-14-17(4,5)28(25,26)13(21)18(6,23-14)11-9-10(19)7-8-12(11)20/h7-9,13H,1-6H3,(H,22,23,24)/t13-,18+/m0/s1
InChIKeyQEKBSSLGSRZZTJ-SCLBCKFNSA-N
MW481.36 g/mol
LogP4.23
Rot. Bonds1

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

tert-butyl N-[(2S,3R)-3-(5-bromo-2-fluorophenyl)-2-fluoro-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate (PubChem CID 86715716) has the molecular formula C18H23BrF2N2O4S and a molecular weight of 481.36 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-3-(5-bromo-2-fluorophenyl)-2-fluoro-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-3-(5-bromo-2-fluorophenyl)-2-fluoro-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate
PubChem CID86715716
Molecular FormulaC18H23BrF2N2O4S
Molecular Weight481.36 g/mol
Exact Mass480.05
IUPAC Nametert-butyl N-[(2S,3R)-3-(5-bromo-2-fluorophenyl)-2-fluoro-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=N[C@](C)(c2cc(Br)ccc2F)[C@@H](F)S(=O)(=O)C1(C)C
InChIInChI=1S/C18H23BrF2N2O4S/c1-16(2,3)27-15(24)22-14-17(4,5)28(25,26)13(21)18(6,23-14)11-9-10(19)7-8-12(11)20/h7-9,13H,1-6H3,(H,22,23,24)/t13-,18+/m0/s1
InChIKeyQEKBSSLGSRZZTJ-SCLBCKFNSA-N
XLogP4.23
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.36
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2S,3R)-3-(5-bromo-2-fluorophenyl)-2-fluoro-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-3-(5-bromo-2-fluorophenyl)-2-fluoro-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-3-(5-bromo-2-fluorophenyl)-2-fluoro-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate (CID 86715716) is tert-butyl N-[(2S,3R)-3-(5-bromo-2-fluorophenyl)-2-fluoro-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-3-(5-bromo-2-fluorophenyl)-2-fluoro-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-3-(5-bromo-2-fluorophenyl)-2-fluoro-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate is CC(C)(C)OC(=O)NC1=N[C@](C)(c2cc(Br)ccc2F)[C@@H](F)S(=O)(=O)C1(C)C.
What is the InChIKey of tert-butyl N-[(2S,3R)-3-(5-bromo-2-fluorophenyl)-2-fluoro-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate?
The InChIKey is QEKBSSLGSRZZTJ-SCLBCKFNSA-N. The full InChI is InChI=1S/C18H23BrF2N2O4S/c1-16(2,3)27-15(24)22-14-17(4,5)28(25,26)13(21)18(6,23-14)11-9-10(19)7-8-12(11)20/h7-9,13H,1-6H3,(H,22,23,24)/t13-,18+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3R)-3-(5-bromo-2-fluorophenyl)-2-fluoro-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate?
tert-butyl N-[(2S,3R)-3-(5-bromo-2-fluorophenyl)-2-fluoro-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate has a molecular weight of 481.36 g/mol, XLogP of 4.23, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-3-(5-bromo-2-fluorophenyl)-2-fluoro-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate is sourced from PubChem (CID 86715716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).