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

C25H27F2N3O3S — CID 23968007

IUPACN-(2,4-difluorophenyl)-3-[(3-methylcyclohexylidene)amino]-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine
SMILESCOc1cc(-c2cs/c(=N\c3ccc(F)cc3F)n2N=C2CCCC(C)C2)cc(OC)c1OC
InChIInChI=1S/C25H27F2N3O3S/c1-15-6-5-7-18(10-15)29-30-21(16-11-22(31-2)24(33-4)23(12-16)32-3)14-34-25(30)28-20-9-8-17(26)13-19(20)27/h8-9,11-15H,5-7,10H2,1-4H3/b28-25-,29-18?
InChIKeyDVGWWDMRIYEKHJ-LHHBJSLKSA-N
MW487.57 g/mol
LogP6.17
Rot. Bonds6

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

N-(2,4-difluorophenyl)-3-[(3-methylcyclohexylidene)amino]-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine (PubChem CID 23968007) has the molecular formula C25H27F2N3O3S and a molecular weight of 487.57 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-3-[(3-methylcyclohexylidene)amino]-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-3-[(3-methylcyclohexylidene)amino]-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine
PubChem CID23968007
Molecular FormulaC25H27F2N3O3S
Molecular Weight487.57 g/mol
Exact Mass487.17
IUPAC NameN-(2,4-difluorophenyl)-3-[(3-methylcyclohexylidene)amino]-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine
SMILESCOc1cc(-c2cs/c(=N\c3ccc(F)cc3F)n2N=C2CCCC(C)C2)cc(OC)c1OC
InChIInChI=1S/C25H27F2N3O3S/c1-15-6-5-7-18(10-15)29-30-21(16-11-22(31-2)24(33-4)23(12-16)32-3)14-34-25(30)28-20-9-8-17(26)13-19(20)27/h8-9,11-15H,5-7,10H2,1-4H3/b28-25-,29-18?
InChIKeyDVGWWDMRIYEKHJ-LHHBJSLKSA-N
XLogP6.17
TPSA57.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.57
LogP ≤ 56.17
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-(2,4-difluorophenyl)-3-[(3-methylcyclohexylidene)amino]-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine?
The IUPAC name of N-(2,4-difluorophenyl)-3-[(3-methylcyclohexylidene)amino]-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine (CID 23968007) is N-(2,4-difluorophenyl)-3-[(3-methylcyclohexylidene)amino]-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for N-(2,4-difluorophenyl)-3-[(3-methylcyclohexylidene)amino]-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine?
The canonical SMILES for N-(2,4-difluorophenyl)-3-[(3-methylcyclohexylidene)amino]-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine is COc1cc(-c2cs/c(=N\c3ccc(F)cc3F)n2N=C2CCCC(C)C2)cc(OC)c1OC.
What is the InChIKey of N-(2,4-difluorophenyl)-3-[(3-methylcyclohexylidene)amino]-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine?
The InChIKey is DVGWWDMRIYEKHJ-LHHBJSLKSA-N. The full InChI is InChI=1S/C25H27F2N3O3S/c1-15-6-5-7-18(10-15)29-30-21(16-11-22(31-2)24(33-4)23(12-16)32-3)14-34-25(30)28-20-9-8-17(26)13-19(20)27/h8-9,11-15H,5-7,10H2,1-4H3/b28-25-,29-18?.
What are the key properties of N-(2,4-difluorophenyl)-3-[(3-methylcyclohexylidene)amino]-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine?
N-(2,4-difluorophenyl)-3-[(3-methylcyclohexylidene)amino]-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine has a molecular weight of 487.57 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-3-[(3-methylcyclohexylidene)amino]-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23968007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).