3-(cyclohexylideneamino)-N-(4-fluorophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine

C24H26FN3O3S — CID 23767884

IUPAC3-(cyclohexylideneamino)-N-(4-fluorophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine
SMILESCOc1cc(-c2cs/c(=N\c3ccc(F)cc3)n2N=C2CCCCC2)cc(OC)c1OC
InChIInChI=1S/C24H26FN3O3S/c1-29-21-13-16(14-22(30-2)23(21)31-3)20-15-32-24(26-18-11-9-17(25)10-12-18)28(20)27-19-7-5-4-6-8-19/h9-15H,4-8H2,1-3H3/b26-24-
InChIKeyIXPORHJQEBDPSM-LCUIJRPUSA-N
MW455.56 g/mol
LogP5.78
Rot. Bonds6

About 3-(cyclohexylideneamino)-N-(4-fluorophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine

3-(cyclohexylideneamino)-N-(4-fluorophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine (PubChem CID 23767884) has the molecular formula C24H26FN3O3S and a molecular weight of 455.56 g/mol. Its IUPAC name is 3-(cyclohexylideneamino)-N-(4-fluorophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-(cyclohexylideneamino)-N-(4-fluorophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine
PubChem CID23767884
Molecular FormulaC24H26FN3O3S
Molecular Weight455.56 g/mol
Exact Mass455.17
IUPAC Name3-(cyclohexylideneamino)-N-(4-fluorophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine
SMILESCOc1cc(-c2cs/c(=N\c3ccc(F)cc3)n2N=C2CCCCC2)cc(OC)c1OC
InChIInChI=1S/C24H26FN3O3S/c1-29-21-13-16(14-22(30-2)23(21)31-3)20-15-32-24(26-18-11-9-17(25)10-12-18)28(20)27-19-7-5-4-6-8-19/h9-15H,4-8H2,1-3H3/b26-24-
InChIKeyIXPORHJQEBDPSM-LCUIJRPUSA-N
XLogP5.78
TPSA57.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylideneamino)-N-(4-fluorophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine?
The IUPAC name of 3-(cyclohexylideneamino)-N-(4-fluorophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine (CID 23767884) is 3-(cyclohexylideneamino)-N-(4-fluorophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 3-(cyclohexylideneamino)-N-(4-fluorophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine?
The canonical SMILES for 3-(cyclohexylideneamino)-N-(4-fluorophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine is COc1cc(-c2cs/c(=N\c3ccc(F)cc3)n2N=C2CCCCC2)cc(OC)c1OC.
What is the InChIKey of 3-(cyclohexylideneamino)-N-(4-fluorophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine?
The InChIKey is IXPORHJQEBDPSM-LCUIJRPUSA-N. The full InChI is InChI=1S/C24H26FN3O3S/c1-29-21-13-16(14-22(30-2)23(21)31-3)20-15-32-24(26-18-11-9-17(25)10-12-18)28(20)27-19-7-5-4-6-8-19/h9-15H,4-8H2,1-3H3/b26-24-.
What are the key properties of 3-(cyclohexylideneamino)-N-(4-fluorophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine?
3-(cyclohexylideneamino)-N-(4-fluorophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine has a molecular weight of 455.56 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylideneamino)-N-(4-fluorophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23767884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).