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

C20H20F3NS — CID 2747365

IUPAC4-(1-adamantyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
SMILESFC(F)(F)c1ccc(-c2nc(C34CC5CC(CC(C5)C3)C4)cs2)cc1
InChIInChI=1S/C20H20F3NS/c21-20(22,23)16-3-1-15(2-4-16)18-24-17(11-25-18)19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,11-14H,5-10H2
InChIKeyYSPPCRXXIIJOMG-UHFFFAOYSA-N
MW363.45 g/mol
LogP6.30
Rot. Bonds2

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

4-(1-adamantyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole (PubChem CID 2747365) has the molecular formula C20H20F3NS and a molecular weight of 363.45 g/mol. Its IUPAC name is 4-(1-adamantyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole.

Molecular Properties

Compound Name4-(1-adamantyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
PubChem CID2747365
Molecular FormulaC20H20F3NS
Molecular Weight363.45 g/mol
Exact Mass363.13
IUPAC Name4-(1-adamantyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
SMILESFC(F)(F)c1ccc(-c2nc(C34CC5CC(CC(C5)C3)C4)cs2)cc1
InChIInChI=1S/C20H20F3NS/c21-20(22,23)16-3-1-15(2-4-16)18-24-17(11-25-18)19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,11-14H,5-10H2
InChIKeyYSPPCRXXIIJOMG-UHFFFAOYSA-N
XLogP6.30
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.45
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
The IUPAC name of 4-(1-adamantyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole (CID 2747365) is 4-(1-adamantyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole.
What is the SMILES notation for 4-(1-adamantyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
The canonical SMILES for 4-(1-adamantyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole is FC(F)(F)c1ccc(-c2nc(C34CC5CC(CC(C5)C3)C4)cs2)cc1.
What is the InChIKey of 4-(1-adamantyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
The InChIKey is YSPPCRXXIIJOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NS/c21-20(22,23)16-3-1-15(2-4-16)18-24-17(11-25-18)19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,11-14H,5-10H2.
What are the key properties of 4-(1-adamantyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
4-(1-adamantyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole has a molecular weight of 363.45 g/mol, XLogP of 6.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole is sourced from PubChem (CID 2747365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).