N-(4-fluorophenyl)-3-[(3-methylcyclohexylidene)amino]-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine

C25H28FN3O3S — CID 23885016

IUPACN-(4-fluorophenyl)-3-[(3-methylcyclohexylidene)amino]-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine
SMILESCOc1cc(-c2cs/c(=N\c3ccc(F)cc3)n2N=C2CCCC(C)C2)cc(OC)c1OC
InChIInChI=1S/C25H28FN3O3S/c1-16-6-5-7-20(12-16)28-29-21(15-33-25(29)27-19-10-8-18(26)9-11-19)17-13-22(30-2)24(32-4)23(14-17)31-3/h8-11,13-16H,5-7,12H2,1-4H3/b27-25-,28-20?
InChIKeyUXEDBNZDMPZSSQ-RZFQFUJCSA-N
MW469.58 g/mol
LogP6.03
Rot. Bonds6

About N-(4-fluorophenyl)-3-[(3-methylcyclohexylidene)amino]-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine

N-(4-fluorophenyl)-3-[(3-methylcyclohexylidene)amino]-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine (PubChem CID 23885016) has the molecular formula C25H28FN3O3S and a molecular weight of 469.58 g/mol. Its IUPAC name is N-(4-fluorophenyl)-3-[(3-methylcyclohexylidene)amino]-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound NameN-(4-fluorophenyl)-3-[(3-methylcyclohexylidene)amino]-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine
PubChem CID23885016
Molecular FormulaC25H28FN3O3S
Molecular Weight469.58 g/mol
Exact Mass469.18
IUPAC NameN-(4-fluorophenyl)-3-[(3-methylcyclohexylidene)amino]-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine
SMILESCOc1cc(-c2cs/c(=N\c3ccc(F)cc3)n2N=C2CCCC(C)C2)cc(OC)c1OC
InChIInChI=1S/C25H28FN3O3S/c1-16-6-5-7-20(12-16)28-29-21(15-33-25(29)27-19-10-8-18(26)9-11-19)17-13-22(30-2)24(32-4)23(14-17)31-3/h8-11,13-16H,5-7,12H2,1-4H3/b27-25-,28-20?
InChIKeyUXEDBNZDMPZSSQ-RZFQFUJCSA-N
XLogP6.03
TPSA57.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.58
LogP ≤ 56.03
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 N-(4-fluorophenyl)-3-[(3-methylcyclohexylidene)amino]-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine?
The IUPAC name of N-(4-fluorophenyl)-3-[(3-methylcyclohexylidene)amino]-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine (CID 23885016) is N-(4-fluorophenyl)-3-[(3-methylcyclohexylidene)amino]-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for N-(4-fluorophenyl)-3-[(3-methylcyclohexylidene)amino]-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine?
The canonical SMILES for N-(4-fluorophenyl)-3-[(3-methylcyclohexylidene)amino]-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine is COc1cc(-c2cs/c(=N\c3ccc(F)cc3)n2N=C2CCCC(C)C2)cc(OC)c1OC.
What is the InChIKey of N-(4-fluorophenyl)-3-[(3-methylcyclohexylidene)amino]-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine?
The InChIKey is UXEDBNZDMPZSSQ-RZFQFUJCSA-N. The full InChI is InChI=1S/C25H28FN3O3S/c1-16-6-5-7-20(12-16)28-29-21(15-33-25(29)27-19-10-8-18(26)9-11-19)17-13-22(30-2)24(32-4)23(14-17)31-3/h8-11,13-16H,5-7,12H2,1-4H3/b27-25-,28-20?.
What are the key properties of N-(4-fluorophenyl)-3-[(3-methylcyclohexylidene)amino]-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine?
N-(4-fluorophenyl)-3-[(3-methylcyclohexylidene)amino]-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine has a molecular weight of 469.58 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-3-[(3-methylcyclohexylidene)amino]-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23885016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).