4-chloro-2-(4-propylphenoxy)-1,3-thiazole-5-carbaldehyde

C13H12ClNO2S — CID 80687178

IUPAC4-chloro-2-(4-propylphenoxy)-1,3-thiazole-5-carbaldehyde
SMILESCCCc1ccc(Oc2nc(Cl)c(C=O)s2)cc1
InChIInChI=1S/C13H12ClNO2S/c1-2-3-9-4-6-10(7-5-9)17-13-15-12(14)11(8-16)18-13/h4-8H,2-3H2,1H3
InChIKeyXHSVVSGPDUUSPV-UHFFFAOYSA-N
MW281.76 g/mol
LogP4.35
Rot. Bonds5

About 4-chloro-2-(4-propylphenoxy)-1,3-thiazole-5-carbaldehyde

4-chloro-2-(4-propylphenoxy)-1,3-thiazole-5-carbaldehyde (PubChem CID 80687178) has the molecular formula C13H12ClNO2S and a molecular weight of 281.76 g/mol. Its IUPAC name is 4-chloro-2-(4-propylphenoxy)-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-(4-propylphenoxy)-1,3-thiazole-5-carbaldehyde
PubChem CID80687178
Molecular FormulaC13H12ClNO2S
Molecular Weight281.76 g/mol
Exact Mass281.03
IUPAC Name4-chloro-2-(4-propylphenoxy)-1,3-thiazole-5-carbaldehyde
SMILESCCCc1ccc(Oc2nc(Cl)c(C=O)s2)cc1
InChIInChI=1S/C13H12ClNO2S/c1-2-3-9-4-6-10(7-5-9)17-13-15-12(14)11(8-16)18-13/h4-8H,2-3H2,1H3
InChIKeyXHSVVSGPDUUSPV-UHFFFAOYSA-N
XLogP4.35
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.76
LogP ≤ 54.35
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 4-chloro-2-(4-propylphenoxy)-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-chloro-2-(4-propylphenoxy)-1,3-thiazole-5-carbaldehyde (CID 80687178) is 4-chloro-2-(4-propylphenoxy)-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2-(4-propylphenoxy)-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-chloro-2-(4-propylphenoxy)-1,3-thiazole-5-carbaldehyde is CCCc1ccc(Oc2nc(Cl)c(C=O)s2)cc1.
What is the InChIKey of 4-chloro-2-(4-propylphenoxy)-1,3-thiazole-5-carbaldehyde?
The InChIKey is XHSVVSGPDUUSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO2S/c1-2-3-9-4-6-10(7-5-9)17-13-15-12(14)11(8-16)18-13/h4-8H,2-3H2,1H3.
What are the key properties of 4-chloro-2-(4-propylphenoxy)-1,3-thiazole-5-carbaldehyde?
4-chloro-2-(4-propylphenoxy)-1,3-thiazole-5-carbaldehyde has a molecular weight of 281.76 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(4-propylphenoxy)-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 80687178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).