3-(cyclohexylmethylideneamino)-N-(2,4-difluorophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine

C25H27F2N3O3S — CID 23986749

IUPAC3-(cyclohexylmethylideneamino)-N-(2,4-difluorophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine
SMILESCOc1cc(-c2cs/c(=N\c3ccc(F)cc3F)n2N=CC2CCCCC2)cc(OC)c1OC
InChIInChI=1S/C25H27F2N3O3S/c1-31-22-11-17(12-23(32-2)24(22)33-3)21-15-34-25(29-20-10-9-18(26)13-19(20)27)30(21)28-14-16-7-5-4-6-8-16/h9-16H,4-8H2,1-3H3/b28-14?,29-25-
InChIKeyXLNBDGXRSNWQER-XJZXOIMSSA-N
MW487.57 g/mol
LogP6.17
Rot. Bonds7

About 3-(cyclohexylmethylideneamino)-N-(2,4-difluorophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine

3-(cyclohexylmethylideneamino)-N-(2,4-difluorophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine (PubChem CID 23986749) has the molecular formula C25H27F2N3O3S and a molecular weight of 487.57 g/mol. Its IUPAC name is 3-(cyclohexylmethylideneamino)-N-(2,4-difluorophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-(cyclohexylmethylideneamino)-N-(2,4-difluorophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine
PubChem CID23986749
Molecular FormulaC25H27F2N3O3S
Molecular Weight487.57 g/mol
Exact Mass487.17
IUPAC Name3-(cyclohexylmethylideneamino)-N-(2,4-difluorophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine
SMILESCOc1cc(-c2cs/c(=N\c3ccc(F)cc3F)n2N=CC2CCCCC2)cc(OC)c1OC
InChIInChI=1S/C25H27F2N3O3S/c1-31-22-11-17(12-23(32-2)24(22)33-3)21-15-34-25(29-20-10-9-18(26)13-19(20)27)30(21)28-14-16-7-5-4-6-8-16/h9-16H,4-8H2,1-3H3/b28-14?,29-25-
InChIKeyXLNBDGXRSNWQER-XJZXOIMSSA-N
XLogP6.17
TPSA57.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
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 3-(cyclohexylmethylideneamino)-N-(2,4-difluorophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine?
The IUPAC name of 3-(cyclohexylmethylideneamino)-N-(2,4-difluorophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine (CID 23986749) is 3-(cyclohexylmethylideneamino)-N-(2,4-difluorophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 3-(cyclohexylmethylideneamino)-N-(2,4-difluorophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine?
The canonical SMILES for 3-(cyclohexylmethylideneamino)-N-(2,4-difluorophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine is COc1cc(-c2cs/c(=N\c3ccc(F)cc3F)n2N=CC2CCCCC2)cc(OC)c1OC.
What is the InChIKey of 3-(cyclohexylmethylideneamino)-N-(2,4-difluorophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine?
The InChIKey is XLNBDGXRSNWQER-XJZXOIMSSA-N. The full InChI is InChI=1S/C25H27F2N3O3S/c1-31-22-11-17(12-23(32-2)24(22)33-3)21-15-34-25(29-20-10-9-18(26)13-19(20)27)30(21)28-14-16-7-5-4-6-8-16/h9-16H,4-8H2,1-3H3/b28-14?,29-25-.
What are the key properties of 3-(cyclohexylmethylideneamino)-N-(2,4-difluorophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine?
3-(cyclohexylmethylideneamino)-N-(2,4-difluorophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine has a molecular weight of 487.57 g/mol, XLogP of 6.17, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylmethylideneamino)-N-(2,4-difluorophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23986749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).