2-hydroxy-2-(3-methoxy-1,2-thiazol-5-yl)propanal

C7H9NO3S — CID 126999949

IUPAC2-hydroxy-2-(3-methoxy-1,2-thiazol-5-yl)propanal
SMILESCOc1cc(C(C)(O)C=O)sn1
InChIInChI=1S/C7H9NO3S/c1-7(10,4-9)5-3-6(11-2)8-12-5/h3-4,10H,1-2H3
InChIKeyABLXMUXOISGTEL-UHFFFAOYSA-N
MW187.22 g/mol
LogP0.56
Rot. Bonds3

About 2-hydroxy-2-(3-methoxy-1,2-thiazol-5-yl)propanal

2-hydroxy-2-(3-methoxy-1,2-thiazol-5-yl)propanal (PubChem CID 126999949) has the molecular formula C7H9NO3S and a molecular weight of 187.22 g/mol. Its IUPAC name is 2-hydroxy-2-(3-methoxy-1,2-thiazol-5-yl)propanal.

Molecular Properties

Compound Name2-hydroxy-2-(3-methoxy-1,2-thiazol-5-yl)propanal
PubChem CID126999949
Molecular FormulaC7H9NO3S
Molecular Weight187.22 g/mol
Exact Mass187.03
IUPAC Name2-hydroxy-2-(3-methoxy-1,2-thiazol-5-yl)propanal
SMILESCOc1cc(C(C)(O)C=O)sn1
InChIInChI=1S/C7H9NO3S/c1-7(10,4-9)5-3-6(11-2)8-12-5/h3-4,10H,1-2H3
InChIKeyABLXMUXOISGTEL-UHFFFAOYSA-N
XLogP0.56
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.22
LogP ≤ 50.56
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-hydroxy-2-(3-methoxy-1,2-thiazol-5-yl)propanal?
The IUPAC name of 2-hydroxy-2-(3-methoxy-1,2-thiazol-5-yl)propanal (CID 126999949) is 2-hydroxy-2-(3-methoxy-1,2-thiazol-5-yl)propanal.
What is the SMILES notation for 2-hydroxy-2-(3-methoxy-1,2-thiazol-5-yl)propanal?
The canonical SMILES for 2-hydroxy-2-(3-methoxy-1,2-thiazol-5-yl)propanal is COc1cc(C(C)(O)C=O)sn1.
What is the InChIKey of 2-hydroxy-2-(3-methoxy-1,2-thiazol-5-yl)propanal?
The InChIKey is ABLXMUXOISGTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3S/c1-7(10,4-9)5-3-6(11-2)8-12-5/h3-4,10H,1-2H3.
What are the key properties of 2-hydroxy-2-(3-methoxy-1,2-thiazol-5-yl)propanal?
2-hydroxy-2-(3-methoxy-1,2-thiazol-5-yl)propanal has a molecular weight of 187.22 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-(3-methoxy-1,2-thiazol-5-yl)propanal is sourced from PubChem (CID 126999949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).