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

C21H28BrFN2O4S — CID 86715922

IUPACtert-butyl N-[(2R,3R)-3-(5-bromo-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2-prop-2-enyl-2H-1,4-thiazin-5-yl]carbamate
SMILESC=CC[C@@H]1[C@@](C)(c2cc(Br)ccc2F)N=C(NC(=O)OC(C)(C)C)C(C)(C)S1(=O)=O
InChIInChI=1S/C21H28BrFN2O4S/c1-8-9-16-21(7,14-12-13(22)10-11-15(14)23)25-17(20(5,6)30(16,27)28)24-18(26)29-19(2,3)4/h8,10-12,16H,1,9H2,2-7H3,(H,24,25,26)/t16-,21-/m1/s1
InChIKeyRLKQIHQFYTZXKT-IIBYNOLFSA-N
MW503.43 g/mol
LogP4.88
Rot. Bonds3

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

tert-butyl N-[(2R,3R)-3-(5-bromo-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2-prop-2-enyl-2H-1,4-thiazin-5-yl]carbamate (PubChem CID 86715922) has the molecular formula C21H28BrFN2O4S and a molecular weight of 503.43 g/mol. Its IUPAC name is tert-butyl N-[(2R,3R)-3-(5-bromo-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2-prop-2-enyl-2H-1,4-thiazin-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3R)-3-(5-bromo-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2-prop-2-enyl-2H-1,4-thiazin-5-yl]carbamate
PubChem CID86715922
Molecular FormulaC21H28BrFN2O4S
Molecular Weight503.43 g/mol
Exact Mass502.09
IUPAC Nametert-butyl N-[(2R,3R)-3-(5-bromo-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2-prop-2-enyl-2H-1,4-thiazin-5-yl]carbamate
SMILESC=CC[C@@H]1[C@@](C)(c2cc(Br)ccc2F)N=C(NC(=O)OC(C)(C)C)C(C)(C)S1(=O)=O
InChIInChI=1S/C21H28BrFN2O4S/c1-8-9-16-21(7,14-12-13(22)10-11-15(14)23)25-17(20(5,6)30(16,27)28)24-18(26)29-19(2,3)4/h8,10-12,16H,1,9H2,2-7H3,(H,24,25,26)/t16-,21-/m1/s1
InChIKeyRLKQIHQFYTZXKT-IIBYNOLFSA-N
XLogP4.88
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.43
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3R)-3-(5-bromo-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2-prop-2-enyl-2H-1,4-thiazin-5-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3R)-3-(5-bromo-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2-prop-2-enyl-2H-1,4-thiazin-5-yl]carbamate (CID 86715922) is tert-butyl N-[(2R,3R)-3-(5-bromo-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2-prop-2-enyl-2H-1,4-thiazin-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3R)-3-(5-bromo-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2-prop-2-enyl-2H-1,4-thiazin-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3R)-3-(5-bromo-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2-prop-2-enyl-2H-1,4-thiazin-5-yl]carbamate is C=CC[C@@H]1[C@@](C)(c2cc(Br)ccc2F)N=C(NC(=O)OC(C)(C)C)C(C)(C)S1(=O)=O.
What is the InChIKey of tert-butyl N-[(2R,3R)-3-(5-bromo-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2-prop-2-enyl-2H-1,4-thiazin-5-yl]carbamate?
The InChIKey is RLKQIHQFYTZXKT-IIBYNOLFSA-N. The full InChI is InChI=1S/C21H28BrFN2O4S/c1-8-9-16-21(7,14-12-13(22)10-11-15(14)23)25-17(20(5,6)30(16,27)28)24-18(26)29-19(2,3)4/h8,10-12,16H,1,9H2,2-7H3,(H,24,25,26)/t16-,21-/m1/s1.
What are the key properties of tert-butyl N-[(2R,3R)-3-(5-bromo-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2-prop-2-enyl-2H-1,4-thiazin-5-yl]carbamate?
tert-butyl N-[(2R,3R)-3-(5-bromo-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2-prop-2-enyl-2H-1,4-thiazin-5-yl]carbamate has a molecular weight of 503.43 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3R)-3-(5-bromo-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2-prop-2-enyl-2H-1,4-thiazin-5-yl]carbamate is sourced from PubChem (CID 86715922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).