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

C25H22BrFN2O2S — CID 5029438

IUPAC4-(4-bromophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-1,3-thiazol-2-imine
SMILESCOc1ccc(CCn2c(-c3ccc(Br)cc3)cs/c2=N\c2ccc(F)cc2)cc1OC
InChIInChI=1S/C25H22BrFN2O2S/c1-30-23-12-3-17(15-24(23)31-2)13-14-29-22(18-4-6-19(26)7-5-18)16-32-25(29)28-21-10-8-20(27)9-11-21/h3-12,15-16H,13-14H2,1-2H3/b28-25-
InChIKeyQLYHKSZZOGANFW-FVDSYPCUSA-N
MW513.43 g/mol
LogP6.61
Rot. Bonds7

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

4-(4-bromophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-1,3-thiazol-2-imine (PubChem CID 5029438) has the molecular formula C25H22BrFN2O2S and a molecular weight of 513.43 g/mol. Its IUPAC name is 4-(4-bromophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-(4-bromophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-1,3-thiazol-2-imine
PubChem CID5029438
Molecular FormulaC25H22BrFN2O2S
Molecular Weight513.43 g/mol
Exact Mass512.06
IUPAC Name4-(4-bromophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-1,3-thiazol-2-imine
SMILESCOc1ccc(CCn2c(-c3ccc(Br)cc3)cs/c2=N\c2ccc(F)cc2)cc1OC
InChIInChI=1S/C25H22BrFN2O2S/c1-30-23-12-3-17(15-24(23)31-2)13-14-29-22(18-4-6-19(26)7-5-18)16-32-25(29)28-21-10-8-20(27)9-11-21/h3-12,15-16H,13-14H2,1-2H3/b28-25-
InChIKeyQLYHKSZZOGANFW-FVDSYPCUSA-N
XLogP6.61
TPSA35.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.43
LogP ≤ 56.61
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 4-(4-bromophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-1,3-thiazol-2-imine?
The IUPAC name of 4-(4-bromophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-1,3-thiazol-2-imine (CID 5029438) is 4-(4-bromophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 4-(4-bromophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-1,3-thiazol-2-imine?
The canonical SMILES for 4-(4-bromophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-1,3-thiazol-2-imine is COc1ccc(CCn2c(-c3ccc(Br)cc3)cs/c2=N\c2ccc(F)cc2)cc1OC.
What is the InChIKey of 4-(4-bromophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-1,3-thiazol-2-imine?
The InChIKey is QLYHKSZZOGANFW-FVDSYPCUSA-N. The full InChI is InChI=1S/C25H22BrFN2O2S/c1-30-23-12-3-17(15-24(23)31-2)13-14-29-22(18-4-6-19(26)7-5-18)16-32-25(29)28-21-10-8-20(27)9-11-21/h3-12,15-16H,13-14H2,1-2H3/b28-25-.
What are the key properties of 4-(4-bromophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-1,3-thiazol-2-imine?
4-(4-bromophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-1,3-thiazol-2-imine has a molecular weight of 513.43 g/mol, XLogP of 6.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 5029438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).