4-[(4-bromo-2-fluorophenoxy)methyl]-2-(2,3-dimethoxyphenyl)-1,3-thiazole

C18H15BrFNO3S — CID 27352237

IUPAC4-[(4-bromo-2-fluorophenoxy)methyl]-2-(2,3-dimethoxyphenyl)-1,3-thiazole
SMILESCOc1cccc(-c2nc(COc3ccc(Br)cc3F)cs2)c1OC
InChIInChI=1S/C18H15BrFNO3S/c1-22-16-5-3-4-13(17(16)23-2)18-21-12(10-25-18)9-24-15-7-6-11(19)8-14(15)20/h3-8,10H,9H2,1-2H3
InChIKeyCDMHFPLIDXNIRD-UHFFFAOYSA-N
MW424.29 g/mol
LogP5.31
Rot. Bonds6

About 4-[(4-bromo-2-fluorophenoxy)methyl]-2-(2,3-dimethoxyphenyl)-1,3-thiazole

4-[(4-bromo-2-fluorophenoxy)methyl]-2-(2,3-dimethoxyphenyl)-1,3-thiazole (PubChem CID 27352237) has the molecular formula C18H15BrFNO3S and a molecular weight of 424.29 g/mol. Its IUPAC name is 4-[(4-bromo-2-fluorophenoxy)methyl]-2-(2,3-dimethoxyphenyl)-1,3-thiazole.

Molecular Properties

Compound Name4-[(4-bromo-2-fluorophenoxy)methyl]-2-(2,3-dimethoxyphenyl)-1,3-thiazole
PubChem CID27352237
Molecular FormulaC18H15BrFNO3S
Molecular Weight424.29 g/mol
Exact Mass422.99
IUPAC Name4-[(4-bromo-2-fluorophenoxy)methyl]-2-(2,3-dimethoxyphenyl)-1,3-thiazole
SMILESCOc1cccc(-c2nc(COc3ccc(Br)cc3F)cs2)c1OC
InChIInChI=1S/C18H15BrFNO3S/c1-22-16-5-3-4-13(17(16)23-2)18-21-12(10-25-18)9-24-15-7-6-11(19)8-14(15)20/h3-8,10H,9H2,1-2H3
InChIKeyCDMHFPLIDXNIRD-UHFFFAOYSA-N
XLogP5.31
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.29
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,3-dimethoxyphenyl)-4-[(2-fluoro-4-nitrophenoxy)methyl]-1,3-thiazole
CID 52618910
4-[(2-chloro-4-fluorophenoxy)methyl]-2-(2,3-dimethoxyphenyl)-1,3-thiazole
CID 26763485
4-[(2,5-dichlorophenoxy)methyl]-2-(2,3-dimethoxyphenyl)-1,3-thiazole
CID 7431881
2-(2,3-dimethoxyphenyl)-4-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole
CID 60586449
2-(2,3-dimethoxyphenyl)-4-propyl-1,3-thiazole
CID 145341916
[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2,3,4-trimethoxybenzoate
CID 16523986
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[(4-bromobenzoyl)amino]acetate
CID 31272021
2-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methoxy]-5-phenyl-1,3,4-oxadiazole
CID 55602692
N-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]ethanamine
CID 60672836
2-(2,3-dimethoxyphenyl)-4-(naphthalen-2-ylsulfanylmethyl)-1,3-thiazole
CID 7403150
N-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-N-methyl-1-(5-methyl-1,2-oxazol-3-yl)methanamine
CID 47030264
4-O-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 41089254

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2-fluorophenoxy)methyl]-2-(2,3-dimethoxyphenyl)-1,3-thiazole?
The IUPAC name of 4-[(4-bromo-2-fluorophenoxy)methyl]-2-(2,3-dimethoxyphenyl)-1,3-thiazole (CID 27352237) is 4-[(4-bromo-2-fluorophenoxy)methyl]-2-(2,3-dimethoxyphenyl)-1,3-thiazole.
What is the SMILES notation for 4-[(4-bromo-2-fluorophenoxy)methyl]-2-(2,3-dimethoxyphenyl)-1,3-thiazole?
The canonical SMILES for 4-[(4-bromo-2-fluorophenoxy)methyl]-2-(2,3-dimethoxyphenyl)-1,3-thiazole is COc1cccc(-c2nc(COc3ccc(Br)cc3F)cs2)c1OC.
What is the InChIKey of 4-[(4-bromo-2-fluorophenoxy)methyl]-2-(2,3-dimethoxyphenyl)-1,3-thiazole?
The InChIKey is CDMHFPLIDXNIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrFNO3S/c1-22-16-5-3-4-13(17(16)23-2)18-21-12(10-25-18)9-24-15-7-6-11(19)8-14(15)20/h3-8,10H,9H2,1-2H3.
What are the key properties of 4-[(4-bromo-2-fluorophenoxy)methyl]-2-(2,3-dimethoxyphenyl)-1,3-thiazole?
4-[(4-bromo-2-fluorophenoxy)methyl]-2-(2,3-dimethoxyphenyl)-1,3-thiazole has a molecular weight of 424.29 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2-fluorophenoxy)methyl]-2-(2,3-dimethoxyphenyl)-1,3-thiazole is sourced from PubChem (CID 27352237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).