2-[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]acetaldehyde

C22H21F3N2O2S — CID 86658999

IUPAC2-[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]acetaldehyde
SMILESCCc1c(CC=O)cccc1-c1nnc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)s1
InChIInChI=1S/C22H21F3N2O2S/c1-4-16-14(10-11-28)6-5-7-17(16)21-27-26-20(30-21)15-8-9-19(29-13(2)3)18(12-15)22(23,24)25/h5-9,11-13H,4,10H2,1-3H3
InChIKeyJMUNKVSBDOKZPI-UHFFFAOYSA-N
MW434.48 g/mol
LogP5.98
Rot. Bonds7

About 2-[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]acetaldehyde

2-[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]acetaldehyde (PubChem CID 86658999) has the molecular formula C22H21F3N2O2S and a molecular weight of 434.48 g/mol. Its IUPAC name is 2-[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]acetaldehyde.

Molecular Properties

Compound Name2-[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]acetaldehyde
PubChem CID86658999
Molecular FormulaC22H21F3N2O2S
Molecular Weight434.48 g/mol
Exact Mass434.13
IUPAC Name2-[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]acetaldehyde
SMILESCCc1c(CC=O)cccc1-c1nnc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)s1
InChIInChI=1S/C22H21F3N2O2S/c1-4-16-14(10-11-28)6-5-7-17(16)21-27-26-20(30-21)15-8-9-19(29-13(2)3)18(12-15)22(23,24)25/h5-9,11-13H,4,10H2,1-3H3
InChIKeyJMUNKVSBDOKZPI-UHFFFAOYSA-N
XLogP5.98
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.48
LogP ≤ 55.98
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-[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]acetaldehyde?
The IUPAC name of 2-[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]acetaldehyde (CID 86658999) is 2-[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]acetaldehyde.
What is the SMILES notation for 2-[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]acetaldehyde?
The canonical SMILES for 2-[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]acetaldehyde is CCc1c(CC=O)cccc1-c1nnc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)s1.
What is the InChIKey of 2-[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]acetaldehyde?
The InChIKey is JMUNKVSBDOKZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O2S/c1-4-16-14(10-11-28)6-5-7-17(16)21-27-26-20(30-21)15-8-9-19(29-13(2)3)18(12-15)22(23,24)25/h5-9,11-13H,4,10H2,1-3H3.
What are the key properties of 2-[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]acetaldehyde?
2-[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]acetaldehyde has a molecular weight of 434.48 g/mol, XLogP of 5.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]acetaldehyde is sourced from PubChem (CID 86658999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).