3-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2,5-dimethylphenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine

C27H27FN2O2S — CID 3923745

IUPAC3-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2,5-dimethylphenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine
SMILESCOc1ccc(CCn2c(-c3cc(C)ccc3C)cs/c2=N\c2ccc(F)cc2)cc1OC
InChIInChI=1S/C27H27FN2O2S/c1-18-5-6-19(2)23(15-18)24-17-33-27(29-22-10-8-21(28)9-11-22)30(24)14-13-20-7-12-25(31-3)26(16-20)32-4/h5-12,15-17H,13-14H2,1-4H3/b29-27-
InChIKeyIQBGIMXGHLSWMY-OHYPFYFLSA-N
MW462.59 g/mol
LogP6.46
Rot. Bonds7

About 3-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2,5-dimethylphenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine

3-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2,5-dimethylphenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine (PubChem CID 3923745) has the molecular formula C27H27FN2O2S and a molecular weight of 462.59 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2,5-dimethylphenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2,5-dimethylphenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine
PubChem CID3923745
Molecular FormulaC27H27FN2O2S
Molecular Weight462.59 g/mol
Exact Mass462.18
IUPAC Name3-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2,5-dimethylphenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine
SMILESCOc1ccc(CCn2c(-c3cc(C)ccc3C)cs/c2=N\c2ccc(F)cc2)cc1OC
InChIInChI=1S/C27H27FN2O2S/c1-18-5-6-19(2)23(15-18)24-17-33-27(29-22-10-8-21(28)9-11-22)30(24)14-13-20-7-12-25(31-3)26(16-20)32-4/h5-12,15-17H,13-14H2,1-4H3/b29-27-
InChIKeyIQBGIMXGHLSWMY-OHYPFYFLSA-N
XLogP6.46
TPSA35.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2,5-dimethylphenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine?
The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2,5-dimethylphenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine (CID 3923745) is 3-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2,5-dimethylphenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2,5-dimethylphenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine?
The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2,5-dimethylphenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine is COc1ccc(CCn2c(-c3cc(C)ccc3C)cs/c2=N\c2ccc(F)cc2)cc1OC.
What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2,5-dimethylphenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine?
The InChIKey is IQBGIMXGHLSWMY-OHYPFYFLSA-N. The full InChI is InChI=1S/C27H27FN2O2S/c1-18-5-6-19(2)23(15-18)24-17-33-27(29-22-10-8-21(28)9-11-22)30(24)14-13-20-7-12-25(31-3)26(16-20)32-4/h5-12,15-17H,13-14H2,1-4H3/b29-27-.
What are the key properties of 3-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2,5-dimethylphenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine?
3-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2,5-dimethylphenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine has a molecular weight of 462.59 g/mol, XLogP of 6.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2,5-dimethylphenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 3923745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).