2-[2-[2-[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]ethyl]-1,3-thiazol-5-yl]acetaldehyde

C19H16F3NO2S — CID 89173495

IUPAC2-[2-[2-[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]ethyl]-1,3-thiazol-5-yl]acetaldehyde
SMILESCc1oc(-c2ccc(C(F)(F)F)cc2)cc1CCc1ncc(CC=O)s1
InChIInChI=1S/C19H16F3NO2S/c1-12-14(4-7-18-23-11-16(26-18)8-9-24)10-17(25-12)13-2-5-15(6-3-13)19(20,21)22/h2-3,5-6,9-11H,4,7-8H2,1H3
InChIKeyCCDFHNKNLLTLSQ-UHFFFAOYSA-N
MW379.40 g/mol
LogP5.26
Rot. Bonds6

About 2-[2-[2-[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]ethyl]-1,3-thiazol-5-yl]acetaldehyde

2-[2-[2-[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]ethyl]-1,3-thiazol-5-yl]acetaldehyde (PubChem CID 89173495) has the molecular formula C19H16F3NO2S and a molecular weight of 379.40 g/mol. Its IUPAC name is 2-[2-[2-[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]ethyl]-1,3-thiazol-5-yl]acetaldehyde.

Molecular Properties

Compound Name2-[2-[2-[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]ethyl]-1,3-thiazol-5-yl]acetaldehyde
PubChem CID89173495
Molecular FormulaC19H16F3NO2S
Molecular Weight379.40 g/mol
Exact Mass379.09
IUPAC Name2-[2-[2-[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]ethyl]-1,3-thiazol-5-yl]acetaldehyde
SMILESCc1oc(-c2ccc(C(F)(F)F)cc2)cc1CCc1ncc(CC=O)s1
InChIInChI=1S/C19H16F3NO2S/c1-12-14(4-7-18-23-11-16(26-18)8-9-24)10-17(25-12)13-2-5-15(6-3-13)19(20,21)22/h2-3,5-6,9-11H,4,7-8H2,1H3
InChIKeyCCDFHNKNLLTLSQ-UHFFFAOYSA-N
XLogP5.26
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.40
LogP ≤ 55.26
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-[2-[2-[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]ethyl]-1,3-thiazol-5-yl]acetaldehyde?
The IUPAC name of 2-[2-[2-[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]ethyl]-1,3-thiazol-5-yl]acetaldehyde (CID 89173495) is 2-[2-[2-[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]ethyl]-1,3-thiazol-5-yl]acetaldehyde.
What is the SMILES notation for 2-[2-[2-[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]ethyl]-1,3-thiazol-5-yl]acetaldehyde?
The canonical SMILES for 2-[2-[2-[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]ethyl]-1,3-thiazol-5-yl]acetaldehyde is Cc1oc(-c2ccc(C(F)(F)F)cc2)cc1CCc1ncc(CC=O)s1.
What is the InChIKey of 2-[2-[2-[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]ethyl]-1,3-thiazol-5-yl]acetaldehyde?
The InChIKey is CCDFHNKNLLTLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3NO2S/c1-12-14(4-7-18-23-11-16(26-18)8-9-24)10-17(25-12)13-2-5-15(6-3-13)19(20,21)22/h2-3,5-6,9-11H,4,7-8H2,1H3.
What are the key properties of 2-[2-[2-[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]ethyl]-1,3-thiazol-5-yl]acetaldehyde?
2-[2-[2-[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]ethyl]-1,3-thiazol-5-yl]acetaldehyde has a molecular weight of 379.40 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]ethyl]-1,3-thiazol-5-yl]acetaldehyde is sourced from PubChem (CID 89173495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).