4-[(E)-2-(4-methoxyphenyl)ethenyl]-N-[4-pentoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine

C24H25F3N2O2S — CID 58791187

IUPAC4-[(E)-2-(4-methoxyphenyl)ethenyl]-N-[4-pentoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
SMILESCCCCCOc1ccc(Nc2nc(/C=C/c3ccc(OC)cc3)cs2)cc1C(F)(F)F
InChIInChI=1S/C24H25F3N2O2S/c1-3-4-5-14-31-22-13-10-18(15-21(22)24(25,26)27)28-23-29-19(16-32-23)9-6-17-7-11-20(30-2)12-8-17/h6-13,15-16H,3-5,14H2,1-2H3,(H,28,29)/b9-6+
InChIKeyKOTBGFSOPKSQOO-RMKNXTFCSA-N
MW462.54 g/mol
LogP7.65
Rot. Bonds10

About 4-[(E)-2-(4-methoxyphenyl)ethenyl]-N-[4-pentoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine

4-[(E)-2-(4-methoxyphenyl)ethenyl]-N-[4-pentoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine (PubChem CID 58791187) has the molecular formula C24H25F3N2O2S and a molecular weight of 462.54 g/mol. Its IUPAC name is 4-[(E)-2-(4-methoxyphenyl)ethenyl]-N-[4-pentoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[(E)-2-(4-methoxyphenyl)ethenyl]-N-[4-pentoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
PubChem CID58791187
Molecular FormulaC24H25F3N2O2S
Molecular Weight462.54 g/mol
Exact Mass462.16
IUPAC Name4-[(E)-2-(4-methoxyphenyl)ethenyl]-N-[4-pentoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
SMILESCCCCCOc1ccc(Nc2nc(/C=C/c3ccc(OC)cc3)cs2)cc1C(F)(F)F
InChIInChI=1S/C24H25F3N2O2S/c1-3-4-5-14-31-22-13-10-18(15-21(22)24(25,26)27)28-23-29-19(16-32-23)9-6-17-7-11-20(30-2)12-8-17/h6-13,15-16H,3-5,14H2,1-2H3,(H,28,29)/b9-6+
InChIKeyKOTBGFSOPKSQOO-RMKNXTFCSA-N
XLogP7.65
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.54
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(4-methoxyphenyl)ethenyl]-N-[4-pentoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-[(E)-2-(4-methoxyphenyl)ethenyl]-N-[4-pentoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine (CID 58791187) is 4-[(E)-2-(4-methoxyphenyl)ethenyl]-N-[4-pentoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[(E)-2-(4-methoxyphenyl)ethenyl]-N-[4-pentoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-[(E)-2-(4-methoxyphenyl)ethenyl]-N-[4-pentoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine is CCCCCOc1ccc(Nc2nc(/C=C/c3ccc(OC)cc3)cs2)cc1C(F)(F)F.
What is the InChIKey of 4-[(E)-2-(4-methoxyphenyl)ethenyl]-N-[4-pentoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
The InChIKey is KOTBGFSOPKSQOO-RMKNXTFCSA-N. The full InChI is InChI=1S/C24H25F3N2O2S/c1-3-4-5-14-31-22-13-10-18(15-21(22)24(25,26)27)28-23-29-19(16-32-23)9-6-17-7-11-20(30-2)12-8-17/h6-13,15-16H,3-5,14H2,1-2H3,(H,28,29)/b9-6+.
What are the key properties of 4-[(E)-2-(4-methoxyphenyl)ethenyl]-N-[4-pentoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
4-[(E)-2-(4-methoxyphenyl)ethenyl]-N-[4-pentoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine has a molecular weight of 462.54 g/mol, XLogP of 7.65, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(4-methoxyphenyl)ethenyl]-N-[4-pentoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 58791187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).