2-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1,3-thiazole-5-carbaldehyde

C8H6N2O2S2 — CID 56997893

IUPAC2-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1cnc(-c2ncc(CO)s2)s1
InChIInChI=1S/C8H6N2O2S2/c11-3-5-1-9-7(13-5)8-10-2-6(4-12)14-8/h1-3,12H,4H2
InChIKeyLSKVSLIQKGPRMS-UHFFFAOYSA-N
MW226.28 g/mol
LogP1.57
Rot. Bonds3

About 2-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1,3-thiazole-5-carbaldehyde

2-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1,3-thiazole-5-carbaldehyde (PubChem CID 56997893) has the molecular formula C8H6N2O2S2 and a molecular weight of 226.28 g/mol. Its IUPAC name is 2-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1,3-thiazole-5-carbaldehyde
PubChem CID56997893
Molecular FormulaC8H6N2O2S2
Molecular Weight226.28 g/mol
Exact Mass225.99
IUPAC Name2-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1cnc(-c2ncc(CO)s2)s1
InChIInChI=1S/C8H6N2O2S2/c11-3-5-1-9-7(13-5)8-10-2-6(4-12)14-8/h1-3,12H,4H2
InChIKeyLSKVSLIQKGPRMS-UHFFFAOYSA-N
XLogP1.57
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1,3-thiazole-5-carbaldehyde (CID 56997893) is 2-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1,3-thiazole-5-carbaldehyde is O=Cc1cnc(-c2ncc(CO)s2)s1.
What is the InChIKey of 2-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1,3-thiazole-5-carbaldehyde?
The InChIKey is LSKVSLIQKGPRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O2S2/c11-3-5-1-9-7(13-5)8-10-2-6(4-12)14-8/h1-3,12H,4H2.
What are the key properties of 2-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1,3-thiazole-5-carbaldehyde?
2-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1,3-thiazole-5-carbaldehyde has a molecular weight of 226.28 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 56997893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).