N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1,3-thiazol-2-amine

C18H16BrFN2O2S — CID 66543874

IUPACN-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1,3-thiazol-2-amine
SMILESCOc1ccc(Br)c(CNc2nccs2)c1OCc1ccccc1F
InChIInChI=1S/C18H16BrFN2O2S/c1-23-16-7-6-14(19)13(10-22-18-21-8-9-25-18)17(16)24-11-12-4-2-3-5-15(12)20/h2-9H,10-11H2,1H3,(H,21,22)
InChIKeyXGXWQGZBBGUJFI-UHFFFAOYSA-N
MW423.31 g/mol
LogP5.24
Rot. Bonds7

About N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1,3-thiazol-2-amine

N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1,3-thiazol-2-amine (PubChem CID 66543874) has the molecular formula C18H16BrFN2O2S and a molecular weight of 423.31 g/mol. Its IUPAC name is N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1,3-thiazol-2-amine
PubChem CID66543874
Molecular FormulaC18H16BrFN2O2S
Molecular Weight423.31 g/mol
Exact Mass422.01
IUPAC NameN-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1,3-thiazol-2-amine
SMILESCOc1ccc(Br)c(CNc2nccs2)c1OCc1ccccc1F
InChIInChI=1S/C18H16BrFN2O2S/c1-23-16-7-6-14(19)13(10-22-18-21-8-9-25-18)17(16)24-11-12-4-2-3-5-15(12)20/h2-9H,10-11H2,1H3,(H,21,22)
InChIKeyXGXWQGZBBGUJFI-UHFFFAOYSA-N
XLogP5.24
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.31
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1,3-thiazol-2-amine?
The IUPAC name of N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1,3-thiazol-2-amine (CID 66543874) is N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1,3-thiazol-2-amine.
What is the SMILES notation for N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1,3-thiazol-2-amine?
The canonical SMILES for N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1,3-thiazol-2-amine is COc1ccc(Br)c(CNc2nccs2)c1OCc1ccccc1F.
What is the InChIKey of N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1,3-thiazol-2-amine?
The InChIKey is XGXWQGZBBGUJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrFN2O2S/c1-23-16-7-6-14(19)13(10-22-18-21-8-9-25-18)17(16)24-11-12-4-2-3-5-15(12)20/h2-9H,10-11H2,1H3,(H,21,22).
What are the key properties of N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1,3-thiazol-2-amine?
N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1,3-thiazol-2-amine has a molecular weight of 423.31 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 66543874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).