tert-butyl N-[5-(bromomethyl)-4-methyl-1,3-thiazol-2-yl]carbamate

C10H15BrN2O2S — CID 58327488

IUPACtert-butyl N-[5-(bromomethyl)-4-methyl-1,3-thiazol-2-yl]carbamate
SMILESCc1nc(NC(=O)OC(C)(C)C)sc1CBr
InChIInChI=1S/C10H15BrN2O2S/c1-6-7(5-11)16-8(12-6)13-9(14)15-10(2,3)4/h5H2,1-4H3,(H,12,13,14)
InChIKeyXMXIFYUQKOMUJR-UHFFFAOYSA-N
MW307.21 g/mol
LogP3.69
Rot. Bonds2

About tert-butyl N-[5-(bromomethyl)-4-methyl-1,3-thiazol-2-yl]carbamate

tert-butyl N-[5-(bromomethyl)-4-methyl-1,3-thiazol-2-yl]carbamate (PubChem CID 58327488) has the molecular formula C10H15BrN2O2S and a molecular weight of 307.21 g/mol. Its IUPAC name is tert-butyl N-[5-(bromomethyl)-4-methyl-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(bromomethyl)-4-methyl-1,3-thiazol-2-yl]carbamate
PubChem CID58327488
Molecular FormulaC10H15BrN2O2S
Molecular Weight307.21 g/mol
Exact Mass306.00
IUPAC Nametert-butyl N-[5-(bromomethyl)-4-methyl-1,3-thiazol-2-yl]carbamate
SMILESCc1nc(NC(=O)OC(C)(C)C)sc1CBr
InChIInChI=1S/C10H15BrN2O2S/c1-6-7(5-11)16-8(12-6)13-9(14)15-10(2,3)4/h5H2,1-4H3,(H,12,13,14)
InChIKeyXMXIFYUQKOMUJR-UHFFFAOYSA-N
XLogP3.69
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.21
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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 N-[4-(difluoromethyl)-5-methyl-1,3-thiazol-2-yl]carbamate
CID 151355104
tert-Butyl (5-bromo-4-(trifluoromethyl)thiazol-2-yl)carbamate
CID 167193060
2,2,2-trifluoroethyl N-(dimethyl-1,3-thiazol-2-yl)carbamate
CID 53619519
tert-butyl N-{5-[(fluorosulfonyl)methyl]-4-methyl-1,3-thiazol-2-yl}carbamate
CID 165623461
tert-Butyl (4-(bromomethyl)thiazol-2-yl)carbamate
CID 25219566
tert-Butyl (5-bromo-4-methylthiazol-2-yl)carbamate
CID 45117836
Tert-butyl (5-bromo-4-cyanothiazol-2-YL)carbamate
CID 45117848
tert-butyl N-(4,5-dimethyl-1,3-thiazol-2-yl)carbamate
CID 57855241
tert-butyl N-[4-(2-bromoethyl)-1,3-thiazol-2-yl]carbamate
CID 59649338
tert-butyl N-(5-amino-4-methyl-1,3-thiazol-2-yl)carbamate
CID 82342505

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(bromomethyl)-4-methyl-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-(bromomethyl)-4-methyl-1,3-thiazol-2-yl]carbamate (CID 58327488) is tert-butyl N-[5-(bromomethyl)-4-methyl-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(bromomethyl)-4-methyl-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-(bromomethyl)-4-methyl-1,3-thiazol-2-yl]carbamate is Cc1nc(NC(=O)OC(C)(C)C)sc1CBr.
What is the InChIKey of tert-butyl N-[5-(bromomethyl)-4-methyl-1,3-thiazol-2-yl]carbamate?
The InChIKey is XMXIFYUQKOMUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN2O2S/c1-6-7(5-11)16-8(12-6)13-9(14)15-10(2,3)4/h5H2,1-4H3,(H,12,13,14).
What are the key properties of tert-butyl N-[5-(bromomethyl)-4-methyl-1,3-thiazol-2-yl]carbamate?
tert-butyl N-[5-(bromomethyl)-4-methyl-1,3-thiazol-2-yl]carbamate has a molecular weight of 307.21 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(bromomethyl)-4-methyl-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 58327488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).