2-amino-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxypropanal

C8H11BrN2O2S — CID 162764131

IUPAC2-amino-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxypropanal
SMILESCCOC(c1nc(Br)cs1)C(N)C=O
InChIInChI=1S/C8H11BrN2O2S/c1-2-13-7(5(10)3-12)8-11-6(9)4-14-8/h3-5,7H,2,10H2,1H3
InChIKeyWBOSEVZUSNZMFA-UHFFFAOYSA-N
MW279.16 g/mol
LogP1.51
Rot. Bonds5

About 2-amino-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxypropanal

2-amino-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxypropanal (PubChem CID 162764131) has the molecular formula C8H11BrN2O2S and a molecular weight of 279.16 g/mol. Its IUPAC name is 2-amino-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxypropanal.

Molecular Properties

Compound Name2-amino-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxypropanal
PubChem CID162764131
Molecular FormulaC8H11BrN2O2S
Molecular Weight279.16 g/mol
Exact Mass277.97
IUPAC Name2-amino-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxypropanal
SMILESCCOC(c1nc(Br)cs1)C(N)C=O
InChIInChI=1S/C8H11BrN2O2S/c1-2-13-7(5(10)3-12)8-11-6(9)4-14-8/h3-5,7H,2,10H2,1H3
InChIKeyWBOSEVZUSNZMFA-UHFFFAOYSA-N
XLogP1.51
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.16
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxypropanal?
The IUPAC name of 2-amino-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxypropanal (CID 162764131) is 2-amino-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxypropanal.
What is the SMILES notation for 2-amino-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxypropanal?
The canonical SMILES for 2-amino-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxypropanal is CCOC(c1nc(Br)cs1)C(N)C=O.
What is the InChIKey of 2-amino-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxypropanal?
The InChIKey is WBOSEVZUSNZMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O2S/c1-2-13-7(5(10)3-12)8-11-6(9)4-14-8/h3-5,7H,2,10H2,1H3.
What are the key properties of 2-amino-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxypropanal?
2-amino-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxypropanal has a molecular weight of 279.16 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxypropanal is sourced from PubChem (CID 162764131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).