4-(4-fluorophenyl)-N-(4-methoxyphenyl)-3-[(2S)-5-methylhexan-2-yl]-1,3-thiazol-2-imine

C23H27FN2OS — CID 2371250

IUPAC4-(4-fluorophenyl)-N-(4-methoxyphenyl)-3-[(2S)-5-methylhexan-2-yl]-1,3-thiazol-2-imine
SMILESCOc1ccc(/N=c2\scc(-c3ccc(F)cc3)n2[C@@H](C)CCC(C)C)cc1
InChIInChI=1S/C23H27FN2OS/c1-16(2)5-6-17(3)26-22(18-7-9-19(24)10-8-18)15-28-23(26)25-20-11-13-21(27-4)14-12-20/h7-17H,5-6H2,1-4H3/b25-23-/t17-/m0/s1
InChIKeyMGDPKILWXNVDNG-KZIRDTCISA-N
MW398.55 g/mol
LogP6.59
Rot. Bonds7

About 4-(4-fluorophenyl)-N-(4-methoxyphenyl)-3-[(2S)-5-methylhexan-2-yl]-1,3-thiazol-2-imine

4-(4-fluorophenyl)-N-(4-methoxyphenyl)-3-[(2S)-5-methylhexan-2-yl]-1,3-thiazol-2-imine (PubChem CID 2371250) has the molecular formula C23H27FN2OS and a molecular weight of 398.55 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N-(4-methoxyphenyl)-3-[(2S)-5-methylhexan-2-yl]-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N-(4-methoxyphenyl)-3-[(2S)-5-methylhexan-2-yl]-1,3-thiazol-2-imine
PubChem CID2371250
Molecular FormulaC23H27FN2OS
Molecular Weight398.55 g/mol
Exact Mass398.18
IUPAC Name4-(4-fluorophenyl)-N-(4-methoxyphenyl)-3-[(2S)-5-methylhexan-2-yl]-1,3-thiazol-2-imine
SMILESCOc1ccc(/N=c2\scc(-c3ccc(F)cc3)n2[C@@H](C)CCC(C)C)cc1
InChIInChI=1S/C23H27FN2OS/c1-16(2)5-6-17(3)26-22(18-7-9-19(24)10-8-18)15-28-23(26)25-20-11-13-21(27-4)14-12-20/h7-17H,5-6H2,1-4H3/b25-23-/t17-/m0/s1
InChIKeyMGDPKILWXNVDNG-KZIRDTCISA-N
XLogP6.59
TPSA26.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.55
LogP ≤ 56.59
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 4-(4-fluorophenyl)-N-(4-methoxyphenyl)-3-[(2S)-5-methylhexan-2-yl]-1,3-thiazol-2-imine?
The IUPAC name of 4-(4-fluorophenyl)-N-(4-methoxyphenyl)-3-[(2S)-5-methylhexan-2-yl]-1,3-thiazol-2-imine (CID 2371250) is 4-(4-fluorophenyl)-N-(4-methoxyphenyl)-3-[(2S)-5-methylhexan-2-yl]-1,3-thiazol-2-imine.
What is the SMILES notation for 4-(4-fluorophenyl)-N-(4-methoxyphenyl)-3-[(2S)-5-methylhexan-2-yl]-1,3-thiazol-2-imine?
The canonical SMILES for 4-(4-fluorophenyl)-N-(4-methoxyphenyl)-3-[(2S)-5-methylhexan-2-yl]-1,3-thiazol-2-imine is COc1ccc(/N=c2\scc(-c3ccc(F)cc3)n2[C@@H](C)CCC(C)C)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-N-(4-methoxyphenyl)-3-[(2S)-5-methylhexan-2-yl]-1,3-thiazol-2-imine?
The InChIKey is MGDPKILWXNVDNG-KZIRDTCISA-N. The full InChI is InChI=1S/C23H27FN2OS/c1-16(2)5-6-17(3)26-22(18-7-9-19(24)10-8-18)15-28-23(26)25-20-11-13-21(27-4)14-12-20/h7-17H,5-6H2,1-4H3/b25-23-/t17-/m0/s1.
What are the key properties of 4-(4-fluorophenyl)-N-(4-methoxyphenyl)-3-[(2S)-5-methylhexan-2-yl]-1,3-thiazol-2-imine?
4-(4-fluorophenyl)-N-(4-methoxyphenyl)-3-[(2S)-5-methylhexan-2-yl]-1,3-thiazol-2-imine has a molecular weight of 398.55 g/mol, XLogP of 6.59, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-N-(4-methoxyphenyl)-3-[(2S)-5-methylhexan-2-yl]-1,3-thiazol-2-imine is sourced from PubChem (CID 2371250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).