4-[(5-methyl-1,3-thiazol-2-yl)methyl]benzaldehyde

C12H11NOS — CID 164574135

IUPAC4-[(5-methyl-1,3-thiazol-2-yl)methyl]benzaldehyde
SMILESCc1cnc(Cc2ccc(C=O)cc2)s1
InChIInChI=1S/C12H11NOS/c1-9-7-13-12(15-9)6-10-2-4-11(8-14)5-3-10/h2-5,7-8H,6H2,1H3
InChIKeyKCJDPCYLWAGNRB-UHFFFAOYSA-N
MW217.29 g/mol
LogP2.85
Rot. Bonds3

About 4-[(5-methyl-1,3-thiazol-2-yl)methyl]benzaldehyde

4-[(5-methyl-1,3-thiazol-2-yl)methyl]benzaldehyde (PubChem CID 164574135) has the molecular formula C12H11NOS and a molecular weight of 217.29 g/mol. Its IUPAC name is 4-[(5-methyl-1,3-thiazol-2-yl)methyl]benzaldehyde.

Molecular Properties

Compound Name4-[(5-methyl-1,3-thiazol-2-yl)methyl]benzaldehyde
PubChem CID164574135
Molecular FormulaC12H11NOS
Molecular Weight217.29 g/mol
Exact Mass217.06
IUPAC Name4-[(5-methyl-1,3-thiazol-2-yl)methyl]benzaldehyde
SMILESCc1cnc(Cc2ccc(C=O)cc2)s1
InChIInChI=1S/C12H11NOS/c1-9-7-13-12(15-9)6-10-2-4-11(8-14)5-3-10/h2-5,7-8H,6H2,1H3
InChIKeyKCJDPCYLWAGNRB-UHFFFAOYSA-N
XLogP2.85
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-1,3-thiazol-2-yl)methyl]benzaldehyde?
The IUPAC name of 4-[(5-methyl-1,3-thiazol-2-yl)methyl]benzaldehyde (CID 164574135) is 4-[(5-methyl-1,3-thiazol-2-yl)methyl]benzaldehyde.
What is the SMILES notation for 4-[(5-methyl-1,3-thiazol-2-yl)methyl]benzaldehyde?
The canonical SMILES for 4-[(5-methyl-1,3-thiazol-2-yl)methyl]benzaldehyde is Cc1cnc(Cc2ccc(C=O)cc2)s1.
What is the InChIKey of 4-[(5-methyl-1,3-thiazol-2-yl)methyl]benzaldehyde?
The InChIKey is KCJDPCYLWAGNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NOS/c1-9-7-13-12(15-9)6-10-2-4-11(8-14)5-3-10/h2-5,7-8H,6H2,1H3.
What are the key properties of 4-[(5-methyl-1,3-thiazol-2-yl)methyl]benzaldehyde?
4-[(5-methyl-1,3-thiazol-2-yl)methyl]benzaldehyde has a molecular weight of 217.29 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-1,3-thiazol-2-yl)methyl]benzaldehyde is sourced from PubChem (CID 164574135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).