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

C13H11ClFNOS — CID 122476503

IUPAC2-(3-chloro-4-fluorophenyl)-5-propyl-1,3-thiazole-4-carbaldehyde
SMILESCCCc1sc(-c2ccc(F)c(Cl)c2)nc1C=O
InChIInChI=1S/C13H11ClFNOS/c1-2-3-12-11(7-17)16-13(18-12)8-4-5-10(15)9(14)6-8/h4-7H,2-3H2,1H3
InChIKeyBRROVFZTWHWDHL-UHFFFAOYSA-N
MW283.76 g/mol
LogP4.37
Rot. Bonds4

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

2-(3-chloro-4-fluorophenyl)-5-propyl-1,3-thiazole-4-carbaldehyde (PubChem CID 122476503) has the molecular formula C13H11ClFNOS and a molecular weight of 283.76 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-5-propyl-1,3-thiazole-4-carbaldehyde.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-5-propyl-1,3-thiazole-4-carbaldehyde
PubChem CID122476503
Molecular FormulaC13H11ClFNOS
Molecular Weight283.76 g/mol
Exact Mass283.02
IUPAC Name2-(3-chloro-4-fluorophenyl)-5-propyl-1,3-thiazole-4-carbaldehyde
SMILESCCCc1sc(-c2ccc(F)c(Cl)c2)nc1C=O
InChIInChI=1S/C13H11ClFNOS/c1-2-3-12-11(7-17)16-13(18-12)8-4-5-10(15)9(14)6-8/h4-7H,2-3H2,1H3
InChIKeyBRROVFZTWHWDHL-UHFFFAOYSA-N
XLogP4.37
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 54.37
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-(3-chloro-4-fluorophenyl)-5-propyl-1,3-thiazole-4-carbaldehyde?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-5-propyl-1,3-thiazole-4-carbaldehyde (CID 122476503) is 2-(3-chloro-4-fluorophenyl)-5-propyl-1,3-thiazole-4-carbaldehyde.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-5-propyl-1,3-thiazole-4-carbaldehyde?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-5-propyl-1,3-thiazole-4-carbaldehyde is CCCc1sc(-c2ccc(F)c(Cl)c2)nc1C=O.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-5-propyl-1,3-thiazole-4-carbaldehyde?
The InChIKey is BRROVFZTWHWDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFNOS/c1-2-3-12-11(7-17)16-13(18-12)8-4-5-10(15)9(14)6-8/h4-7H,2-3H2,1H3.
What are the key properties of 2-(3-chloro-4-fluorophenyl)-5-propyl-1,3-thiazole-4-carbaldehyde?
2-(3-chloro-4-fluorophenyl)-5-propyl-1,3-thiazole-4-carbaldehyde has a molecular weight of 283.76 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-5-propyl-1,3-thiazole-4-carbaldehyde is sourced from PubChem (CID 122476503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).