4-[3-bromo-3-(6-fluoro-1,3-benzothiazol-2-yl)propoxy]-3-methoxyphenol

C17H15BrFNO3S — CID 123832581

IUPAC4-[3-bromo-3-(6-fluoro-1,3-benzothiazol-2-yl)propoxy]-3-methoxyphenol
SMILESCOc1cc(O)ccc1OCCC(Br)c1nc2ccc(F)cc2s1
InChIInChI=1S/C17H15BrFNO3S/c1-22-15-9-11(21)3-5-14(15)23-7-6-12(18)17-20-13-4-2-10(19)8-16(13)24-17/h2-5,8-9,12,21H,6-7H2,1H3
InChIKeyRUQPGDSBXDZPEC-UHFFFAOYSA-N
MW412.28 g/mol
LogP5.05
Rot. Bonds6

About 4-[3-bromo-3-(6-fluoro-1,3-benzothiazol-2-yl)propoxy]-3-methoxyphenol

4-[3-bromo-3-(6-fluoro-1,3-benzothiazol-2-yl)propoxy]-3-methoxyphenol (PubChem CID 123832581) has the molecular formula C17H15BrFNO3S and a molecular weight of 412.28 g/mol. Its IUPAC name is 4-[3-bromo-3-(6-fluoro-1,3-benzothiazol-2-yl)propoxy]-3-methoxyphenol.

Molecular Properties

Compound Name4-[3-bromo-3-(6-fluoro-1,3-benzothiazol-2-yl)propoxy]-3-methoxyphenol
PubChem CID123832581
Molecular FormulaC17H15BrFNO3S
Molecular Weight412.28 g/mol
Exact Mass410.99
IUPAC Name4-[3-bromo-3-(6-fluoro-1,3-benzothiazol-2-yl)propoxy]-3-methoxyphenol
SMILESCOc1cc(O)ccc1OCCC(Br)c1nc2ccc(F)cc2s1
InChIInChI=1S/C17H15BrFNO3S/c1-22-15-9-11(21)3-5-14(15)23-7-6-12(18)17-20-13-4-2-10(19)8-16(13)24-17/h2-5,8-9,12,21H,6-7H2,1H3
InChIKeyRUQPGDSBXDZPEC-UHFFFAOYSA-N
XLogP5.05
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.28
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-bromo-3-(6-fluoro-1,3-benzothiazol-2-yl)propoxy]-3-methoxyphenol?
The IUPAC name of 4-[3-bromo-3-(6-fluoro-1,3-benzothiazol-2-yl)propoxy]-3-methoxyphenol (CID 123832581) is 4-[3-bromo-3-(6-fluoro-1,3-benzothiazol-2-yl)propoxy]-3-methoxyphenol.
What is the SMILES notation for 4-[3-bromo-3-(6-fluoro-1,3-benzothiazol-2-yl)propoxy]-3-methoxyphenol?
The canonical SMILES for 4-[3-bromo-3-(6-fluoro-1,3-benzothiazol-2-yl)propoxy]-3-methoxyphenol is COc1cc(O)ccc1OCCC(Br)c1nc2ccc(F)cc2s1.
What is the InChIKey of 4-[3-bromo-3-(6-fluoro-1,3-benzothiazol-2-yl)propoxy]-3-methoxyphenol?
The InChIKey is RUQPGDSBXDZPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFNO3S/c1-22-15-9-11(21)3-5-14(15)23-7-6-12(18)17-20-13-4-2-10(19)8-16(13)24-17/h2-5,8-9,12,21H,6-7H2,1H3.
What are the key properties of 4-[3-bromo-3-(6-fluoro-1,3-benzothiazol-2-yl)propoxy]-3-methoxyphenol?
4-[3-bromo-3-(6-fluoro-1,3-benzothiazol-2-yl)propoxy]-3-methoxyphenol has a molecular weight of 412.28 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-bromo-3-(6-fluoro-1,3-benzothiazol-2-yl)propoxy]-3-methoxyphenol is sourced from PubChem (CID 123832581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).