N-(1-adamantyl)-3-(4-fluorophenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-imine

C26H27FN2OS — CID 166642372

IUPACN-(1-adamantyl)-3-(4-fluorophenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-imine
SMILESCOc1ccc(-c2cs/c(=N\C34CC5CC(CC(C5)C3)C4)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C26H27FN2OS/c1-30-23-8-2-20(3-9-23)24-16-31-25(29(24)22-6-4-21(27)5-7-22)28-26-13-17-10-18(14-26)12-19(11-17)15-26/h2-9,16-19H,10-15H2,1H3/b28-25-
InChIKeyBHDHBEAQJVHRAZ-FVDSYPCUSA-N
MW434.58 g/mol
LogP6.22
Rot. Bonds4

About N-(1-adamantyl)-3-(4-fluorophenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-imine

N-(1-adamantyl)-3-(4-fluorophenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-imine (PubChem CID 166642372) has the molecular formula C26H27FN2OS and a molecular weight of 434.58 g/mol. Its IUPAC name is N-(1-adamantyl)-3-(4-fluorophenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound NameN-(1-adamantyl)-3-(4-fluorophenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-imine
PubChem CID166642372
Molecular FormulaC26H27FN2OS
Molecular Weight434.58 g/mol
Exact Mass434.18
IUPAC NameN-(1-adamantyl)-3-(4-fluorophenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-imine
SMILESCOc1ccc(-c2cs/c(=N\C34CC5CC(CC(C5)C3)C4)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C26H27FN2OS/c1-30-23-8-2-20(3-9-23)24-16-31-25(29(24)22-6-4-21(27)5-7-22)28-26-13-17-10-18(14-26)12-19(11-17)15-26/h2-9,16-19H,10-15H2,1H3/b28-25-
InChIKeyBHDHBEAQJVHRAZ-FVDSYPCUSA-N
XLogP6.22
TPSA26.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.58
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-3-(4-fluorophenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-imine?
The IUPAC name of N-(1-adamantyl)-3-(4-fluorophenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-imine (CID 166642372) is N-(1-adamantyl)-3-(4-fluorophenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for N-(1-adamantyl)-3-(4-fluorophenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-imine?
The canonical SMILES for N-(1-adamantyl)-3-(4-fluorophenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-imine is COc1ccc(-c2cs/c(=N\C34CC5CC(CC(C5)C3)C4)n2-c2ccc(F)cc2)cc1.
What is the InChIKey of N-(1-adamantyl)-3-(4-fluorophenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-imine?
The InChIKey is BHDHBEAQJVHRAZ-FVDSYPCUSA-N. The full InChI is InChI=1S/C26H27FN2OS/c1-30-23-8-2-20(3-9-23)24-16-31-25(29(24)22-6-4-21(27)5-7-22)28-26-13-17-10-18(14-26)12-19(11-17)15-26/h2-9,16-19H,10-15H2,1H3/b28-25-.
What are the key properties of N-(1-adamantyl)-3-(4-fluorophenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-imine?
N-(1-adamantyl)-3-(4-fluorophenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-imine has a molecular weight of 434.58 g/mol, XLogP of 6.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-3-(4-fluorophenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 166642372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).