1-[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrrole-2-carbaldehyde

C15H9F3N2OS — CID 3643534

IUPAC1-[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrrole-2-carbaldehyde
SMILESO=Cc1cccn1-c1nc(-c2ccccc2C(F)(F)F)cs1
InChIInChI=1S/C15H9F3N2OS/c16-15(17,18)12-6-2-1-5-11(12)13-9-22-14(19-13)20-7-3-4-10(20)8-21/h1-9H
InChIKeyUWQNWESVVTWVEG-UHFFFAOYSA-N
MW322.31 g/mol
LogP4.43
Rot. Bonds3

About 1-[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrrole-2-carbaldehyde

1-[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrrole-2-carbaldehyde (PubChem CID 3643534) has the molecular formula C15H9F3N2OS and a molecular weight of 322.31 g/mol. Its IUPAC name is 1-[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrrole-2-carbaldehyde
PubChem CID3643534
Molecular FormulaC15H9F3N2OS
Molecular Weight322.31 g/mol
Exact Mass322.04
IUPAC Name1-[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrrole-2-carbaldehyde
SMILESO=Cc1cccn1-c1nc(-c2ccccc2C(F)(F)F)cs1
InChIInChI=1S/C15H9F3N2OS/c16-15(17,18)12-6-2-1-5-11(12)13-9-22-14(19-13)20-7-3-4-10(20)8-21/h1-9H
InChIKeyUWQNWESVVTWVEG-UHFFFAOYSA-N
XLogP4.43
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 54.43
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 1-[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrrole-2-carbaldehyde?
The IUPAC name of 1-[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrrole-2-carbaldehyde (CID 3643534) is 1-[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrrole-2-carbaldehyde.
What is the SMILES notation for 1-[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrrole-2-carbaldehyde?
The canonical SMILES for 1-[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrrole-2-carbaldehyde is O=Cc1cccn1-c1nc(-c2ccccc2C(F)(F)F)cs1.
What is the InChIKey of 1-[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrrole-2-carbaldehyde?
The InChIKey is UWQNWESVVTWVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3N2OS/c16-15(17,18)12-6-2-1-5-11(12)13-9-22-14(19-13)20-7-3-4-10(20)8-21/h1-9H.
What are the key properties of 1-[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrrole-2-carbaldehyde?
1-[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrrole-2-carbaldehyde has a molecular weight of 322.31 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrrole-2-carbaldehyde is sourced from PubChem (CID 3643534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).