tert-butyl N-(5-bromo-4-formyl-1,3-thiazol-2-yl)carbamate;methoxymethane

C11H17BrN2O4S — CID 143508847

IUPACtert-butyl N-(5-bromo-4-formyl-1,3-thiazol-2-yl)carbamate;methoxymethane
SMILESCC(C)(C)OC(=O)Nc1nc(C=O)c(Br)s1.COC
InChIInChI=1S/C9H11BrN2O3S.C2H6O/c1-9(2,3)15-8(14)12-7-11-5(4-13)6(10)16-7;1-3-2/h4H,1-3H3,(H,11,12,14);1-2H3
InChIKeyTVZMUAJEIXTXMN-UHFFFAOYSA-N
MW353.24 g/mol
LogP3.33
Rot. Bonds2

About tert-butyl N-(5-bromo-4-formyl-1,3-thiazol-2-yl)carbamate;methoxymethane

tert-butyl N-(5-bromo-4-formyl-1,3-thiazol-2-yl)carbamate;methoxymethane (PubChem CID 143508847) has the molecular formula C11H17BrN2O4S and a molecular weight of 353.24 g/mol. Its IUPAC name is tert-butyl N-(5-bromo-4-formyl-1,3-thiazol-2-yl)carbamate;methoxymethane.

Molecular Properties

Compound Nametert-butyl N-(5-bromo-4-formyl-1,3-thiazol-2-yl)carbamate;methoxymethane
PubChem CID143508847
Molecular FormulaC11H17BrN2O4S
Molecular Weight353.24 g/mol
Exact Mass352.01
IUPAC Nametert-butyl N-(5-bromo-4-formyl-1,3-thiazol-2-yl)carbamate;methoxymethane
SMILESCC(C)(C)OC(=O)Nc1nc(C=O)c(Br)s1.COC
InChIInChI=1S/C9H11BrN2O3S.C2H6O/c1-9(2,3)15-8(14)12-7-11-5(4-13)6(10)16-7;1-3-2/h4H,1-3H3,(H,11,12,14);1-2H3
InChIKeyTVZMUAJEIXTXMN-UHFFFAOYSA-N
XLogP3.33
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.24
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(5-chloro-4-oxaldehydoyl-1,3-thiazol-2-yl)carbamate
CID 89084735
tert-butyl N-(5-fluoro-4-methyl-1,3-thiazol-2-yl)carbamate
CID 45117835
tert-butyl N-[4-[(E)-1-oxobut-2-en-2-yl]-1,3-thiazol-2-yl]carbamate
CID 88680289
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl] formate
CID 88716756
tert-butyl N-(4-bromo-5,7-difluoro-1,3-benzothiazol-2-yl)carbamate
CID 172868672
5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4-thiadiazole-2-carboxylic acid
CID 90270975
tert-butyl N-[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate
CID 118545134
tert-butyl N-(5-chloro-6-formyl-2-pyridinyl)carbamate
CID 123779338
tert-butyl N-(5-formyl-1H-1,2,4-triazol-3-yl)carbamate
CID 20624469
methyl N-(5-bromo-4-nitro-1,3-thiazol-2-yl)carbamate
CID 141454020
ethane;methyl 4-bromo-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazole-6-carboxylate
CID 143810433
tert-butyl N-(6-formyl-5-methoxypyridazin-3-yl)carbamate
CID 164537142

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-bromo-4-formyl-1,3-thiazol-2-yl)carbamate;methoxymethane?
The IUPAC name of tert-butyl N-(5-bromo-4-formyl-1,3-thiazol-2-yl)carbamate;methoxymethane (CID 143508847) is tert-butyl N-(5-bromo-4-formyl-1,3-thiazol-2-yl)carbamate;methoxymethane.
What is the SMILES notation for tert-butyl N-(5-bromo-4-formyl-1,3-thiazol-2-yl)carbamate;methoxymethane?
The canonical SMILES for tert-butyl N-(5-bromo-4-formyl-1,3-thiazol-2-yl)carbamate;methoxymethane is CC(C)(C)OC(=O)Nc1nc(C=O)c(Br)s1.COC.
What is the InChIKey of tert-butyl N-(5-bromo-4-formyl-1,3-thiazol-2-yl)carbamate;methoxymethane?
The InChIKey is TVZMUAJEIXTXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O3S.C2H6O/c1-9(2,3)15-8(14)12-7-11-5(4-13)6(10)16-7;1-3-2/h4H,1-3H3,(H,11,12,14);1-2H3.
What are the key properties of tert-butyl N-(5-bromo-4-formyl-1,3-thiazol-2-yl)carbamate;methoxymethane?
tert-butyl N-(5-bromo-4-formyl-1,3-thiazol-2-yl)carbamate;methoxymethane has a molecular weight of 353.24 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-bromo-4-formyl-1,3-thiazol-2-yl)carbamate;methoxymethane is sourced from PubChem (CID 143508847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).