2-methoxy-5-(1,3-thiazol-2-ylmethyl)benzaldehyde

C12H11NO2S — CID 79823849

IUPAC2-methoxy-5-(1,3-thiazol-2-ylmethyl)benzaldehyde
SMILESCOc1ccc(Cc2nccs2)cc1C=O
InChIInChI=1S/C12H11NO2S/c1-15-11-3-2-9(6-10(11)8-14)7-12-13-4-5-16-12/h2-6,8H,7H2,1H3
InChIKeyPDVPXYIZMSHERQ-UHFFFAOYSA-N
MW233.29 g/mol
LogP2.56
Rot. Bonds4

About 2-methoxy-5-(1,3-thiazol-2-ylmethyl)benzaldehyde

2-methoxy-5-(1,3-thiazol-2-ylmethyl)benzaldehyde (PubChem CID 79823849) has the molecular formula C12H11NO2S and a molecular weight of 233.29 g/mol. Its IUPAC name is 2-methoxy-5-(1,3-thiazol-2-ylmethyl)benzaldehyde.

Molecular Properties

Compound Name2-methoxy-5-(1,3-thiazol-2-ylmethyl)benzaldehyde
PubChem CID79823849
Molecular FormulaC12H11NO2S
Molecular Weight233.29 g/mol
Exact Mass233.05
IUPAC Name2-methoxy-5-(1,3-thiazol-2-ylmethyl)benzaldehyde
SMILESCOc1ccc(Cc2nccs2)cc1C=O
InChIInChI=1S/C12H11NO2S/c1-15-11-3-2-9(6-10(11)8-14)7-12-13-4-5-16-12/h2-6,8H,7H2,1H3
InChIKeyPDVPXYIZMSHERQ-UHFFFAOYSA-N
XLogP2.56
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methoxy-5-(1,3-thiazol-2-ylmethyl)benzaldehyde?
The IUPAC name of 2-methoxy-5-(1,3-thiazol-2-ylmethyl)benzaldehyde (CID 79823849) is 2-methoxy-5-(1,3-thiazol-2-ylmethyl)benzaldehyde.
What is the SMILES notation for 2-methoxy-5-(1,3-thiazol-2-ylmethyl)benzaldehyde?
The canonical SMILES for 2-methoxy-5-(1,3-thiazol-2-ylmethyl)benzaldehyde is COc1ccc(Cc2nccs2)cc1C=O.
What is the InChIKey of 2-methoxy-5-(1,3-thiazol-2-ylmethyl)benzaldehyde?
The InChIKey is PDVPXYIZMSHERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2S/c1-15-11-3-2-9(6-10(11)8-14)7-12-13-4-5-16-12/h2-6,8H,7H2,1H3.
What are the key properties of 2-methoxy-5-(1,3-thiazol-2-ylmethyl)benzaldehyde?
2-methoxy-5-(1,3-thiazol-2-ylmethyl)benzaldehyde has a molecular weight of 233.29 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-(1,3-thiazol-2-ylmethyl)benzaldehyde is sourced from PubChem (CID 79823849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).