tert-butyl N-[(3S)-5-bromo-2'-methyl-1',1'-dioxospiro[2H-1-benzofuran-3,5'-6H-1,2,4-thiadiazine]-3'-yl]carbamate

C16H20BrN3O5S — CID 122535445

IUPACtert-butyl N-[(3S)-5-bromo-2'-methyl-1',1'-dioxospiro[2H-1-benzofuran-3,5'-6H-1,2,4-thiadiazine]-3'-yl]carbamate
SMILESCN1C(NC(=O)OC(C)(C)C)=N[C@@]2(COc3ccc(Br)cc32)CS1(=O)=O
InChIInChI=1S/C16H20BrN3O5S/c1-15(2,3)25-14(21)18-13-19-16(9-26(22,23)20(13)4)8-24-12-6-5-10(17)7-11(12)16/h5-7H,8-9H2,1-4H3,(H,18,19,21)/t16-/m0/s1
InChIKeyZMTUUGNALAVDCF-INIZCTEOSA-N
MW446.32 g/mol
LogP2.19
Rot. Bonds

About tert-butyl N-[(3S)-5-bromo-2'-methyl-1',1'-dioxospiro[2H-1-benzofuran-3,5'-6H-1,2,4-thiadiazine]-3'-yl]carbamate

tert-butyl N-[(3S)-5-bromo-2'-methyl-1',1'-dioxospiro[2H-1-benzofuran-3,5'-6H-1,2,4-thiadiazine]-3'-yl]carbamate (PubChem CID 122535445) has the molecular formula C16H20BrN3O5S and a molecular weight of 446.32 g/mol. Its IUPAC name is tert-butyl N-[(3S)-5-bromo-2'-methyl-1',1'-dioxospiro[2H-1-benzofuran-3,5'-6H-1,2,4-thiadiazine]-3'-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-5-bromo-2'-methyl-1',1'-dioxospiro[2H-1-benzofuran-3,5'-6H-1,2,4-thiadiazine]-3'-yl]carbamate
PubChem CID122535445
Molecular FormulaC16H20BrN3O5S
Molecular Weight446.32 g/mol
Exact Mass445.03
IUPAC Nametert-butyl N-[(3S)-5-bromo-2'-methyl-1',1'-dioxospiro[2H-1-benzofuran-3,5'-6H-1,2,4-thiadiazine]-3'-yl]carbamate
SMILESCN1C(NC(=O)OC(C)(C)C)=N[C@@]2(COc3ccc(Br)cc32)CS1(=O)=O
InChIInChI=1S/C16H20BrN3O5S/c1-15(2,3)25-14(21)18-13-19-16(9-26(22,23)20(13)4)8-24-12-6-5-10(17)7-11(12)16/h5-7H,8-9H2,1-4H3,(H,18,19,21)/t16-/m0/s1
InChIKeyZMTUUGNALAVDCF-INIZCTEOSA-N
XLogP2.19
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.32
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(4R)-6-[(5-chloropyridine-2-carbonyl)amino]-2'-methyl-1',1'-dioxospiro[2,3-dihydrochromene-4,5'-6H-1,2,4-thiadiazine]-3'-yl]carbamate
CID 122535441
tert-butyl N-[2,5-dimethyl-1,1-dioxo-5-(2,3,6-trifluorophenyl)-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 77411659
tert-butyl N-[(5R)-5-[4-bromo-2-fluoro-5-(pyridine-2-carbonylamino)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 121419809
tert-butyl N-[(5R)-5-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 142379359
tert-butyl N-[(5R)-5-(2,3-difluoro-5-methoxyphenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 154601265
(5S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;tert-butyl N-[(5S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine
CID 158180903
tert-butyl N-[(5R)-5-(2-fluoro-5-nitrophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;(5R)-5-(2-fluoro-5-nitrophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 159609643
tert-butyl N-[(4aS,11bS)-10-bromo-11b-methyl-4,4a,5,6-tetrahydro-[1]benzoxepino[5,4-d][1,3]thiazin-2-yl]carbamate
CID 71084823
tert-butyl N-[(5S)-5-(5-formyl-3-methylthiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 149145132
tert-butyl N-[(5R)-2,5-dimethyl-1,1-dioxo-5-(2,3,6-trifluoro-5-nitrophenyl)-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 88594147
tert-butyl N-[(5S)-5-(5-acetyl-3-chlorothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 118406526
tert-butyl N-[(5S)-5-(3-chloro-5-formylthiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 118406531

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-5-bromo-2'-methyl-1',1'-dioxospiro[2H-1-benzofuran-3,5'-6H-1,2,4-thiadiazine]-3'-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-5-bromo-2'-methyl-1',1'-dioxospiro[2H-1-benzofuran-3,5'-6H-1,2,4-thiadiazine]-3'-yl]carbamate (CID 122535445) is tert-butyl N-[(3S)-5-bromo-2'-methyl-1',1'-dioxospiro[2H-1-benzofuran-3,5'-6H-1,2,4-thiadiazine]-3'-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-5-bromo-2'-methyl-1',1'-dioxospiro[2H-1-benzofuran-3,5'-6H-1,2,4-thiadiazine]-3'-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-5-bromo-2'-methyl-1',1'-dioxospiro[2H-1-benzofuran-3,5'-6H-1,2,4-thiadiazine]-3'-yl]carbamate is CN1C(NC(=O)OC(C)(C)C)=N[C@@]2(COc3ccc(Br)cc32)CS1(=O)=O.
What is the InChIKey of tert-butyl N-[(3S)-5-bromo-2'-methyl-1',1'-dioxospiro[2H-1-benzofuran-3,5'-6H-1,2,4-thiadiazine]-3'-yl]carbamate?
The InChIKey is ZMTUUGNALAVDCF-INIZCTEOSA-N. The full InChI is InChI=1S/C16H20BrN3O5S/c1-15(2,3)25-14(21)18-13-19-16(9-26(22,23)20(13)4)8-24-12-6-5-10(17)7-11(12)16/h5-7H,8-9H2,1-4H3,(H,18,19,21)/t16-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-5-bromo-2'-methyl-1',1'-dioxospiro[2H-1-benzofuran-3,5'-6H-1,2,4-thiadiazine]-3'-yl]carbamate?
tert-butyl N-[(3S)-5-bromo-2'-methyl-1',1'-dioxospiro[2H-1-benzofuran-3,5'-6H-1,2,4-thiadiazine]-3'-yl]carbamate has a molecular weight of 446.32 g/mol, XLogP of 2.19, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-5-bromo-2'-methyl-1',1'-dioxospiro[2H-1-benzofuran-3,5'-6H-1,2,4-thiadiazine]-3'-yl]carbamate is sourced from PubChem (CID 122535445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).