tert-butyl N-[5-(5-bromo-2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate

C16H20BrF2N3O4S — CID 77411207

IUPACtert-butyl N-[5-(5-bromo-2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
SMILESCN1C(NC(=O)OC(C)(C)C)=NC(C)(c2cc(Br)c(F)cc2F)CS1(=O)=O
InChIInChI=1S/C16H20BrF2N3O4S/c1-15(2,3)26-14(23)20-13-21-16(4,8-27(24,25)22(13)5)9-6-10(17)12(19)7-11(9)18/h6-7H,8H2,1-5H3,(H,20,21,23)
InChIKeyZAUALCRFUPYJKV-UHFFFAOYSA-N
MW468.32 g/mol
LogP3.10
Rot. Bonds1

About tert-butyl N-[5-(5-bromo-2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate

tert-butyl N-[5-(5-bromo-2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate (PubChem CID 77411207) has the molecular formula C16H20BrF2N3O4S and a molecular weight of 468.32 g/mol. Its IUPAC name is tert-butyl N-[5-(5-bromo-2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(5-bromo-2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
PubChem CID77411207
Molecular FormulaC16H20BrF2N3O4S
Molecular Weight468.32 g/mol
Exact Mass467.03
IUPAC Nametert-butyl N-[5-(5-bromo-2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
SMILESCN1C(NC(=O)OC(C)(C)C)=NC(C)(c2cc(Br)c(F)cc2F)CS1(=O)=O
InChIInChI=1S/C16H20BrF2N3O4S/c1-15(2,3)26-14(23)20-13-21-16(4,8-27(24,25)22(13)5)9-6-10(17)12(19)7-11(9)18/h6-7H,8H2,1-5H3,(H,20,21,23)
InChIKeyZAUALCRFUPYJKV-UHFFFAOYSA-N
XLogP3.10
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.32
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(5-bromo-2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[5-(5-bromo-2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate (CID 77411207) is tert-butyl N-[5-(5-bromo-2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(5-bromo-2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-(5-bromo-2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate is CN1C(NC(=O)OC(C)(C)C)=NC(C)(c2cc(Br)c(F)cc2F)CS1(=O)=O.
What is the InChIKey of tert-butyl N-[5-(5-bromo-2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate?
The InChIKey is ZAUALCRFUPYJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrF2N3O4S/c1-15(2,3)26-14(23)20-13-21-16(4,8-27(24,25)22(13)5)9-6-10(17)12(19)7-11(9)18/h6-7H,8H2,1-5H3,(H,20,21,23).
What are the key properties of tert-butyl N-[5-(5-bromo-2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate?
tert-butyl N-[5-(5-bromo-2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate has a molecular weight of 468.32 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(5-bromo-2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate is sourced from PubChem (CID 77411207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).