2-[3-(trifluoromethyl)phenyl]sulfanyl-1,3-thiazole-4-carbaldehyde

C11H6F3NOS2 — CID 122477026

IUPAC2-[3-(trifluoromethyl)phenyl]sulfanyl-1,3-thiazole-4-carbaldehyde
SMILESO=Cc1csc(Sc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C11H6F3NOS2/c12-11(13,14)7-2-1-3-9(4-7)18-10-15-8(5-16)6-17-10/h1-6H
InChIKeyGFOJQGRDKBWNMU-UHFFFAOYSA-N
MW289.30 g/mol
LogP4.13
Rot. Bonds3

About 2-[3-(trifluoromethyl)phenyl]sulfanyl-1,3-thiazole-4-carbaldehyde

2-[3-(trifluoromethyl)phenyl]sulfanyl-1,3-thiazole-4-carbaldehyde (PubChem CID 122477026) has the molecular formula C11H6F3NOS2 and a molecular weight of 289.30 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)phenyl]sulfanyl-1,3-thiazole-4-carbaldehyde.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)phenyl]sulfanyl-1,3-thiazole-4-carbaldehyde
PubChem CID122477026
Molecular FormulaC11H6F3NOS2
Molecular Weight289.30 g/mol
Exact Mass288.98
IUPAC Name2-[3-(trifluoromethyl)phenyl]sulfanyl-1,3-thiazole-4-carbaldehyde
SMILESO=Cc1csc(Sc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C11H6F3NOS2/c12-11(13,14)7-2-1-3-9(4-7)18-10-15-8(5-16)6-17-10/h1-6H
InChIKeyGFOJQGRDKBWNMU-UHFFFAOYSA-N
XLogP4.13
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 54.13
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-[3-(trifluoromethyl)phenyl]sulfanyl-1,3-thiazole-4-carbaldehyde?
The IUPAC name of 2-[3-(trifluoromethyl)phenyl]sulfanyl-1,3-thiazole-4-carbaldehyde (CID 122477026) is 2-[3-(trifluoromethyl)phenyl]sulfanyl-1,3-thiazole-4-carbaldehyde.
What is the SMILES notation for 2-[3-(trifluoromethyl)phenyl]sulfanyl-1,3-thiazole-4-carbaldehyde?
The canonical SMILES for 2-[3-(trifluoromethyl)phenyl]sulfanyl-1,3-thiazole-4-carbaldehyde is O=Cc1csc(Sc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 2-[3-(trifluoromethyl)phenyl]sulfanyl-1,3-thiazole-4-carbaldehyde?
The InChIKey is GFOJQGRDKBWNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F3NOS2/c12-11(13,14)7-2-1-3-9(4-7)18-10-15-8(5-16)6-17-10/h1-6H.
What are the key properties of 2-[3-(trifluoromethyl)phenyl]sulfanyl-1,3-thiazole-4-carbaldehyde?
2-[3-(trifluoromethyl)phenyl]sulfanyl-1,3-thiazole-4-carbaldehyde has a molecular weight of 289.30 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)phenyl]sulfanyl-1,3-thiazole-4-carbaldehyde is sourced from PubChem (CID 122477026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).