1-(2-bromo-1,3-thiazol-4-yl)-3-(methylamino)propane-1,2-diol

C7H11BrN2O2S — CID 171859277

IUPAC1-(2-bromo-1,3-thiazol-4-yl)-3-(methylamino)propane-1,2-diol
SMILESCNCC(O)C(O)c1csc(Br)n1
InChIInChI=1S/C7H11BrN2O2S/c1-9-2-5(11)6(12)4-3-13-7(8)10-4/h3,5-6,9,11-12H,2H2,1H3
InChIKeyLJYPQYUHCJWRLF-UHFFFAOYSA-N
MW267.15 g/mol
LogP0.52
Rot. Bonds4

About 1-(2-bromo-1,3-thiazol-4-yl)-3-(methylamino)propane-1,2-diol

1-(2-bromo-1,3-thiazol-4-yl)-3-(methylamino)propane-1,2-diol (PubChem CID 171859277) has the molecular formula C7H11BrN2O2S and a molecular weight of 267.15 g/mol. Its IUPAC name is 1-(2-bromo-1,3-thiazol-4-yl)-3-(methylamino)propane-1,2-diol.

Molecular Properties

Compound Name1-(2-bromo-1,3-thiazol-4-yl)-3-(methylamino)propane-1,2-diol
PubChem CID171859277
Molecular FormulaC7H11BrN2O2S
Molecular Weight267.15 g/mol
Exact Mass265.97
IUPAC Name1-(2-bromo-1,3-thiazol-4-yl)-3-(methylamino)propane-1,2-diol
SMILESCNCC(O)C(O)c1csc(Br)n1
InChIInChI=1S/C7H11BrN2O2S/c1-9-2-5(11)6(12)4-3-13-7(8)10-4/h3,5-6,9,11-12H,2H2,1H3
InChIKeyLJYPQYUHCJWRLF-UHFFFAOYSA-N
XLogP0.52
TPSA65.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.15
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-1,3-thiazol-4-yl)-3-(methylamino)propane-1,2-diol?
The IUPAC name of 1-(2-bromo-1,3-thiazol-4-yl)-3-(methylamino)propane-1,2-diol (CID 171859277) is 1-(2-bromo-1,3-thiazol-4-yl)-3-(methylamino)propane-1,2-diol.
What is the SMILES notation for 1-(2-bromo-1,3-thiazol-4-yl)-3-(methylamino)propane-1,2-diol?
The canonical SMILES for 1-(2-bromo-1,3-thiazol-4-yl)-3-(methylamino)propane-1,2-diol is CNCC(O)C(O)c1csc(Br)n1.
What is the InChIKey of 1-(2-bromo-1,3-thiazol-4-yl)-3-(methylamino)propane-1,2-diol?
The InChIKey is LJYPQYUHCJWRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrN2O2S/c1-9-2-5(11)6(12)4-3-13-7(8)10-4/h3,5-6,9,11-12H,2H2,1H3.
What are the key properties of 1-(2-bromo-1,3-thiazol-4-yl)-3-(methylamino)propane-1,2-diol?
1-(2-bromo-1,3-thiazol-4-yl)-3-(methylamino)propane-1,2-diol has a molecular weight of 267.15 g/mol, XLogP of 0.52, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-1,3-thiazol-4-yl)-3-(methylamino)propane-1,2-diol is sourced from PubChem (CID 171859277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).