2-(1-hydroxypropyl)-1,3-thiazole-5-carbaldehyde

C7H9NO2S — CID 87598770

IUPAC2-(1-hydroxypropyl)-1,3-thiazole-5-carbaldehyde
SMILESCCC(O)c1ncc(C=O)s1
InChIInChI=1S/C7H9NO2S/c1-2-6(10)7-8-3-5(4-9)11-7/h3-4,6,10H,2H2,1H3
InChIKeyBJJJCAMJIODZGY-UHFFFAOYSA-N
MW171.22 g/mol
LogP1.40
Rot. Bonds3

About 2-(1-hydroxypropyl)-1,3-thiazole-5-carbaldehyde

2-(1-hydroxypropyl)-1,3-thiazole-5-carbaldehyde (PubChem CID 87598770) has the molecular formula C7H9NO2S and a molecular weight of 171.22 g/mol. Its IUPAC name is 2-(1-hydroxypropyl)-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-(1-hydroxypropyl)-1,3-thiazole-5-carbaldehyde
PubChem CID87598770
Molecular FormulaC7H9NO2S
Molecular Weight171.22 g/mol
Exact Mass171.04
IUPAC Name2-(1-hydroxypropyl)-1,3-thiazole-5-carbaldehyde
SMILESCCC(O)c1ncc(C=O)s1
InChIInChI=1S/C7H9NO2S/c1-2-6(10)7-8-3-5(4-9)11-7/h3-4,6,10H,2H2,1H3
InChIKeyBJJJCAMJIODZGY-UHFFFAOYSA-N
XLogP1.40
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(1-hydroxypropyl)-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-(1-hydroxypropyl)-1,3-thiazole-5-carbaldehyde (CID 87598770) is 2-(1-hydroxypropyl)-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-(1-hydroxypropyl)-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-(1-hydroxypropyl)-1,3-thiazole-5-carbaldehyde is CCC(O)c1ncc(C=O)s1.
What is the InChIKey of 2-(1-hydroxypropyl)-1,3-thiazole-5-carbaldehyde?
The InChIKey is BJJJCAMJIODZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2S/c1-2-6(10)7-8-3-5(4-9)11-7/h3-4,6,10H,2H2,1H3.
What are the key properties of 2-(1-hydroxypropyl)-1,3-thiazole-5-carbaldehyde?
2-(1-hydroxypropyl)-1,3-thiazole-5-carbaldehyde has a molecular weight of 171.22 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxypropyl)-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 87598770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).