2-methyl-3-[(E)-2-(1,3-thiazol-2-yl)ethenyl]benzaldehyde

C13H11NOS — CID 90291798

IUPAC2-methyl-3-[(E)-2-(1,3-thiazol-2-yl)ethenyl]benzaldehyde
SMILESCc1c(C=O)cccc1/C=C/c1nccs1
InChIInChI=1S/C13H11NOS/c1-10-11(3-2-4-12(10)9-15)5-6-13-14-7-8-16-13/h2-9H,1H3/b6-5+
InChIKeyGOYSNHAVKANODD-AATRIKPKSA-N
MW229.30 g/mol
LogP3.43
Rot. Bonds3

About 2-methyl-3-[(E)-2-(1,3-thiazol-2-yl)ethenyl]benzaldehyde

2-methyl-3-[(E)-2-(1,3-thiazol-2-yl)ethenyl]benzaldehyde (PubChem CID 90291798) has the molecular formula C13H11NOS and a molecular weight of 229.30 g/mol. Its IUPAC name is 2-methyl-3-[(E)-2-(1,3-thiazol-2-yl)ethenyl]benzaldehyde.

Molecular Properties

Compound Name2-methyl-3-[(E)-2-(1,3-thiazol-2-yl)ethenyl]benzaldehyde
PubChem CID90291798
Molecular FormulaC13H11NOS
Molecular Weight229.30 g/mol
Exact Mass229.06
IUPAC Name2-methyl-3-[(E)-2-(1,3-thiazol-2-yl)ethenyl]benzaldehyde
SMILESCc1c(C=O)cccc1/C=C/c1nccs1
InChIInChI=1S/C13H11NOS/c1-10-11(3-2-4-12(10)9-15)5-6-13-14-7-8-16-13/h2-9H,1H3/b6-5+
InChIKeyGOYSNHAVKANODD-AATRIKPKSA-N
XLogP3.43
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 53.43
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 2-methyl-3-[(E)-2-(1,3-thiazol-2-yl)ethenyl]benzaldehyde?
The IUPAC name of 2-methyl-3-[(E)-2-(1,3-thiazol-2-yl)ethenyl]benzaldehyde (CID 90291798) is 2-methyl-3-[(E)-2-(1,3-thiazol-2-yl)ethenyl]benzaldehyde.
What is the SMILES notation for 2-methyl-3-[(E)-2-(1,3-thiazol-2-yl)ethenyl]benzaldehyde?
The canonical SMILES for 2-methyl-3-[(E)-2-(1,3-thiazol-2-yl)ethenyl]benzaldehyde is Cc1c(C=O)cccc1/C=C/c1nccs1.
What is the InChIKey of 2-methyl-3-[(E)-2-(1,3-thiazol-2-yl)ethenyl]benzaldehyde?
The InChIKey is GOYSNHAVKANODD-AATRIKPKSA-N. The full InChI is InChI=1S/C13H11NOS/c1-10-11(3-2-4-12(10)9-15)5-6-13-14-7-8-16-13/h2-9H,1H3/b6-5+.
What are the key properties of 2-methyl-3-[(E)-2-(1,3-thiazol-2-yl)ethenyl]benzaldehyde?
2-methyl-3-[(E)-2-(1,3-thiazol-2-yl)ethenyl]benzaldehyde has a molecular weight of 229.30 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(E)-2-(1,3-thiazol-2-yl)ethenyl]benzaldehyde is sourced from PubChem (CID 90291798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).