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

C9H10BrN3O2S — CID 45117848

IUPACtert-butyl N-(5-bromo-4-cyano-1,3-thiazol-2-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(C#N)c(Br)s1
InChIInChI=1S/C9H10BrN3O2S/c1-9(2,3)15-8(14)13-7-12-5(4-11)6(10)16-7/h1-3H3,(H,12,13,14)
InChIKeyOLBIHOOXHIFIHC-UHFFFAOYSA-N
MW304.17 g/mol
LogP3.12
Rot. Bonds1

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

tert-butyl N-(5-bromo-4-cyano-1,3-thiazol-2-yl)carbamate (PubChem CID 45117848) has the molecular formula C9H10BrN3O2S and a molecular weight of 304.17 g/mol. Its IUPAC name is tert-butyl N-(5-bromo-4-cyano-1,3-thiazol-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-bromo-4-cyano-1,3-thiazol-2-yl)carbamate
PubChem CID45117848
Molecular FormulaC9H10BrN3O2S
Molecular Weight304.17 g/mol
Exact Mass302.97
IUPAC Nametert-butyl N-(5-bromo-4-cyano-1,3-thiazol-2-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(C#N)c(Br)s1
InChIInChI=1S/C9H10BrN3O2S/c1-9(2,3)15-8(14)13-7-12-5(4-11)6(10)16-7/h1-3H3,(H,12,13,14)
InChIKeyOLBIHOOXHIFIHC-UHFFFAOYSA-N
XLogP3.12
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.17
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-(5-cyano-4-methyl-1,3-thiazol-2-yl)carbamate
CID 75412064
Tert-butyl (5-fluoro-4-methylthiazol-2-yl)carbamate
CID 45117835
tert-Butyl (5-bromo-4-(trifluoromethyl)thiazol-2-yl)carbamate
CID 167193060
tert-Butyl (4-(bromomethyl)thiazol-2-yl)carbamate
CID 25219566
tert-Butyl (5-bromo-4-methylthiazol-2-yl)carbamate
CID 45117836
tert-butyl N-[5-(bromomethyl)-4-methyl-1,3-thiazol-2-yl]carbamate
CID 58327488
tert-Butyl 5-bromo-4-(methoxymethyl)thiazol-2-ylcarbamate
CID 58488183
N,N-bis(tert-butyloxycarbonyl)-5-bromo-4-methylthiazol-2-ylamine
CID 59375152
Carbamic acid, N-(5-iodo-4-methyl-2-thiazolyl)-, 1,1-dimethylethyl ester
CID 86630949
butyl N-(5-bromo-4-methyl-1,3-thiazol-2-yl)carbamate
CID 87573082
(5-Bromo-4-cyano-1,3-thiazol-2-yl)carbamic acid
CID 87648695
tert-Butyl (4-methyl-5-(tributylstannyl)thiazol-2-yl)carbamate
CID 139270918

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-bromo-4-cyano-1,3-thiazol-2-yl)carbamate?
The IUPAC name of tert-butyl N-(5-bromo-4-cyano-1,3-thiazol-2-yl)carbamate (CID 45117848) is tert-butyl N-(5-bromo-4-cyano-1,3-thiazol-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(5-bromo-4-cyano-1,3-thiazol-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(5-bromo-4-cyano-1,3-thiazol-2-yl)carbamate is CC(C)(C)OC(=O)Nc1nc(C#N)c(Br)s1.
What is the InChIKey of tert-butyl N-(5-bromo-4-cyano-1,3-thiazol-2-yl)carbamate?
The InChIKey is OLBIHOOXHIFIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN3O2S/c1-9(2,3)15-8(14)13-7-12-5(4-11)6(10)16-7/h1-3H3,(H,12,13,14).
What are the key properties of tert-butyl N-(5-bromo-4-cyano-1,3-thiazol-2-yl)carbamate?
tert-butyl N-(5-bromo-4-cyano-1,3-thiazol-2-yl)carbamate has a molecular weight of 304.17 g/mol, XLogP of 3.12, 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-bromo-4-cyano-1,3-thiazol-2-yl)carbamate is sourced from PubChem (CID 45117848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).