2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-thiazole-4-carbaldehyde

C9H8N2OS2 — CID 62800362

IUPAC2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-thiazole-4-carbaldehyde
SMILESCc1nc(Cc2nc(C=O)cs2)cs1
InChIInChI=1S/C9H8N2OS2/c1-6-10-7(4-13-6)2-9-11-8(3-12)5-14-9/h3-5H,2H2,1H3
InChIKeyWLQHVQOZWVYVHH-UHFFFAOYSA-N
MW224.31 g/mol
LogP2.31
Rot. Bonds3

About 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-thiazole-4-carbaldehyde

2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-thiazole-4-carbaldehyde (PubChem CID 62800362) has the molecular formula C9H8N2OS2 and a molecular weight of 224.31 g/mol. Its IUPAC name is 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-thiazole-4-carbaldehyde.

Molecular Properties

Compound Name2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-thiazole-4-carbaldehyde
PubChem CID62800362
Molecular FormulaC9H8N2OS2
Molecular Weight224.31 g/mol
Exact Mass224.01
IUPAC Name2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-thiazole-4-carbaldehyde
SMILESCc1nc(Cc2nc(C=O)cs2)cs1
InChIInChI=1S/C9H8N2OS2/c1-6-10-7(4-13-6)2-9-11-8(3-12)5-14-9/h3-5H,2H2,1H3
InChIKeyWLQHVQOZWVYVHH-UHFFFAOYSA-N
XLogP2.31
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 52.31
H-Bond Donors ≤ 50
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-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-thiazole-4-carbaldehyde?
The IUPAC name of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-thiazole-4-carbaldehyde (CID 62800362) is 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-thiazole-4-carbaldehyde.
What is the SMILES notation for 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-thiazole-4-carbaldehyde?
The canonical SMILES for 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-thiazole-4-carbaldehyde is Cc1nc(Cc2nc(C=O)cs2)cs1.
What is the InChIKey of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-thiazole-4-carbaldehyde?
The InChIKey is WLQHVQOZWVYVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2OS2/c1-6-10-7(4-13-6)2-9-11-8(3-12)5-14-9/h3-5H,2H2,1H3.
What are the key properties of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-thiazole-4-carbaldehyde?
2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-thiazole-4-carbaldehyde has a molecular weight of 224.31 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-thiazole-4-carbaldehyde is sourced from PubChem (CID 62800362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).