2H-1,3-thiazole-3-carbaldehyde

C4H5NOS — CID 22358665

IUPAC2H-1,3-thiazole-3-carbaldehyde
SMILESO=CN1C=CSC1
InChIInChI=1S/C4H5NOS/c6-3-5-1-2-7-4-5/h1-3H,4H2
InChIKeyVFELNCXLVMDHEV-UHFFFAOYSA-N
MW115.16 g/mol
LogP0.62
Rot. Bonds1

About 2H-1,3-thiazole-3-carbaldehyde

2H-1,3-thiazole-3-carbaldehyde (PubChem CID 22358665) has the molecular formula C4H5NOS and a molecular weight of 115.16 g/mol. Its IUPAC name is 2H-1,3-thiazole-3-carbaldehyde.

Molecular Properties

Compound Name2H-1,3-thiazole-3-carbaldehyde
PubChem CID22358665
Molecular FormulaC4H5NOS
Molecular Weight115.16 g/mol
Exact Mass115.01
IUPAC Name2H-1,3-thiazole-3-carbaldehyde
SMILESO=CN1C=CSC1
InChIInChI=1S/C4H5NOS/c6-3-5-1-2-7-4-5/h1-3H,4H2
InChIKeyVFELNCXLVMDHEV-UHFFFAOYSA-N
XLogP0.62
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.16
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2H-1,3-thiazole-3-carbaldehyde?
The IUPAC name of 2H-1,3-thiazole-3-carbaldehyde (CID 22358665) is 2H-1,3-thiazole-3-carbaldehyde.
What is the SMILES notation for 2H-1,3-thiazole-3-carbaldehyde?
The canonical SMILES for 2H-1,3-thiazole-3-carbaldehyde is O=CN1C=CSC1.
What is the InChIKey of 2H-1,3-thiazole-3-carbaldehyde?
The InChIKey is VFELNCXLVMDHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NOS/c6-3-5-1-2-7-4-5/h1-3H,4H2.
What are the key properties of 2H-1,3-thiazole-3-carbaldehyde?
2H-1,3-thiazole-3-carbaldehyde has a molecular weight of 115.16 g/mol, XLogP of 0.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-1,3-thiazole-3-carbaldehyde is sourced from PubChem (CID 22358665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).