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

C13H10F3NO3S2 — CID 122476398

IUPAC2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazole-4-carbaldehyde
SMILESO=Cc1csc(CS(=O)(=O)Cc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C13H10F3NO3S2/c14-13(15,16)10-3-1-2-9(4-10)7-22(19,20)8-12-17-11(5-18)6-21-12/h1-6H,7-8H2
InChIKeyRBDZYMADVLTAOQ-UHFFFAOYSA-N
MW349.36 g/mol
LogP3.09
Rot. Bonds5

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

2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazole-4-carbaldehyde (PubChem CID 122476398) has the molecular formula C13H10F3NO3S2 and a molecular weight of 349.36 g/mol. Its IUPAC name is 2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazole-4-carbaldehyde.

Molecular Properties

Compound Name2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazole-4-carbaldehyde
PubChem CID122476398
Molecular FormulaC13H10F3NO3S2
Molecular Weight349.36 g/mol
Exact Mass349.01
IUPAC Name2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazole-4-carbaldehyde
SMILESO=Cc1csc(CS(=O)(=O)Cc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C13H10F3NO3S2/c14-13(15,16)10-3-1-2-9(4-10)7-22(19,20)8-12-17-11(5-18)6-21-12/h1-6H,7-8H2
InChIKeyRBDZYMADVLTAOQ-UHFFFAOYSA-N
XLogP3.09
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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]methylsulfonylmethyl]-1,3-thiazole-4-carbaldehyde?
The IUPAC name of 2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazole-4-carbaldehyde (CID 122476398) is 2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazole-4-carbaldehyde.
What is the SMILES notation for 2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazole-4-carbaldehyde?
The canonical SMILES for 2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazole-4-carbaldehyde is O=Cc1csc(CS(=O)(=O)Cc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazole-4-carbaldehyde?
The InChIKey is RBDZYMADVLTAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO3S2/c14-13(15,16)10-3-1-2-9(4-10)7-22(19,20)8-12-17-11(5-18)6-21-12/h1-6H,7-8H2.
What are the key properties of 2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazole-4-carbaldehyde?
2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazole-4-carbaldehyde has a molecular weight of 349.36 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazole-4-carbaldehyde is sourced from PubChem (CID 122476398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).