3-(cyclohex-3-en-1-ylmethylideneamino)-4-(2,5-dimethoxyphenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine

C24H24FN3O2S — CID 23969073

IUPAC3-(cyclohex-3-en-1-ylmethylideneamino)-4-(2,5-dimethoxyphenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine
SMILESCOc1ccc(OC)c(-c2cs/c(=N\c3ccc(F)cc3)n2N=CC2CC=CCC2)c1
InChIInChI=1S/C24H24FN3O2S/c1-29-20-12-13-23(30-2)21(14-20)22-16-31-24(27-19-10-8-18(25)9-11-19)28(22)26-15-17-6-4-3-5-7-17/h3-4,8-17H,5-7H2,1-2H3/b26-15?,27-24-
InChIKeyKCTYPGLHRQVUNV-DIWAOZPISA-N
MW437.54 g/mol
LogP5.80
Rot. Bonds6

About 3-(cyclohex-3-en-1-ylmethylideneamino)-4-(2,5-dimethoxyphenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine

3-(cyclohex-3-en-1-ylmethylideneamino)-4-(2,5-dimethoxyphenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine (PubChem CID 23969073) has the molecular formula C24H24FN3O2S and a molecular weight of 437.54 g/mol. Its IUPAC name is 3-(cyclohex-3-en-1-ylmethylideneamino)-4-(2,5-dimethoxyphenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-(cyclohex-3-en-1-ylmethylideneamino)-4-(2,5-dimethoxyphenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine
PubChem CID23969073
Molecular FormulaC24H24FN3O2S
Molecular Weight437.54 g/mol
Exact Mass437.16
IUPAC Name3-(cyclohex-3-en-1-ylmethylideneamino)-4-(2,5-dimethoxyphenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine
SMILESCOc1ccc(OC)c(-c2cs/c(=N\c3ccc(F)cc3)n2N=CC2CC=CCC2)c1
InChIInChI=1S/C24H24FN3O2S/c1-29-20-12-13-23(30-2)21(14-20)22-16-31-24(27-19-10-8-18(25)9-11-19)28(22)26-15-17-6-4-3-5-7-17/h3-4,8-17H,5-7H2,1-2H3/b26-15?,27-24-
InChIKeyKCTYPGLHRQVUNV-DIWAOZPISA-N
XLogP5.80
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohex-3-en-1-ylmethylideneamino)-4-(2,5-dimethoxyphenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine?
The IUPAC name of 3-(cyclohex-3-en-1-ylmethylideneamino)-4-(2,5-dimethoxyphenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine (CID 23969073) is 3-(cyclohex-3-en-1-ylmethylideneamino)-4-(2,5-dimethoxyphenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 3-(cyclohex-3-en-1-ylmethylideneamino)-4-(2,5-dimethoxyphenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine?
The canonical SMILES for 3-(cyclohex-3-en-1-ylmethylideneamino)-4-(2,5-dimethoxyphenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine is COc1ccc(OC)c(-c2cs/c(=N\c3ccc(F)cc3)n2N=CC2CC=CCC2)c1.
What is the InChIKey of 3-(cyclohex-3-en-1-ylmethylideneamino)-4-(2,5-dimethoxyphenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine?
The InChIKey is KCTYPGLHRQVUNV-DIWAOZPISA-N. The full InChI is InChI=1S/C24H24FN3O2S/c1-29-20-12-13-23(30-2)21(14-20)22-16-31-24(27-19-10-8-18(25)9-11-19)28(22)26-15-17-6-4-3-5-7-17/h3-4,8-17H,5-7H2,1-2H3/b26-15?,27-24-.
What are the key properties of 3-(cyclohex-3-en-1-ylmethylideneamino)-4-(2,5-dimethoxyphenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine?
3-(cyclohex-3-en-1-ylmethylideneamino)-4-(2,5-dimethoxyphenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine has a molecular weight of 437.54 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohex-3-en-1-ylmethylideneamino)-4-(2,5-dimethoxyphenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23969073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).