[5-(bromomethyl)-4-methyl-1,3-thiazol-2-yl]carbamic acid

C6H7BrN2O2S — CID 154342295

IUPAC[5-(bromomethyl)-4-methyl-1,3-thiazol-2-yl]carbamic acid
SMILESCc1nc(NC(=O)O)sc1CBr
InChIInChI=1S/C6H7BrN2O2S/c1-3-4(2-7)12-5(8-3)9-6(10)11/h2H2,1H3,(H,8,9)(H,10,11)
InChIKeyXHRDEYPGTXPSIS-UHFFFAOYSA-N
MW251.10 g/mol
LogP2.44
Rot. Bonds2

About [5-(bromomethyl)-4-methyl-1,3-thiazol-2-yl]carbamic acid

[5-(bromomethyl)-4-methyl-1,3-thiazol-2-yl]carbamic acid (PubChem CID 154342295) has the molecular formula C6H7BrN2O2S and a molecular weight of 251.10 g/mol. Its IUPAC name is [5-(bromomethyl)-4-methyl-1,3-thiazol-2-yl]carbamic acid.

Molecular Properties

Compound Name[5-(bromomethyl)-4-methyl-1,3-thiazol-2-yl]carbamic acid
PubChem CID154342295
Molecular FormulaC6H7BrN2O2S
Molecular Weight251.10 g/mol
Exact Mass249.94
IUPAC Name[5-(bromomethyl)-4-methyl-1,3-thiazol-2-yl]carbamic acid
SMILESCc1nc(NC(=O)O)sc1CBr
InChIInChI=1S/C6H7BrN2O2S/c1-3-4(2-7)12-5(8-3)9-6(10)11/h2H2,1H3,(H,8,9)(H,10,11)
InChIKeyXHRDEYPGTXPSIS-UHFFFAOYSA-N
XLogP2.44
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.10
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(bromomethyl)-4-methyl-1,3-thiazol-2-yl]carbamic acid?
The IUPAC name of [5-(bromomethyl)-4-methyl-1,3-thiazol-2-yl]carbamic acid (CID 154342295) is [5-(bromomethyl)-4-methyl-1,3-thiazol-2-yl]carbamic acid.
What is the SMILES notation for [5-(bromomethyl)-4-methyl-1,3-thiazol-2-yl]carbamic acid?
The canonical SMILES for [5-(bromomethyl)-4-methyl-1,3-thiazol-2-yl]carbamic acid is Cc1nc(NC(=O)O)sc1CBr.
What is the InChIKey of [5-(bromomethyl)-4-methyl-1,3-thiazol-2-yl]carbamic acid?
The InChIKey is XHRDEYPGTXPSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrN2O2S/c1-3-4(2-7)12-5(8-3)9-6(10)11/h2H2,1H3,(H,8,9)(H,10,11).
What are the key properties of [5-(bromomethyl)-4-methyl-1,3-thiazol-2-yl]carbamic acid?
[5-(bromomethyl)-4-methyl-1,3-thiazol-2-yl]carbamic acid has a molecular weight of 251.10 g/mol, XLogP of 2.44, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(bromomethyl)-4-methyl-1,3-thiazol-2-yl]carbamic acid is sourced from PubChem (CID 154342295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).