[4-[3-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]imidazol-4-yl]-3-(hydroxymethyl)-5-methoxyphenyl]methanol

C25H20FN3O3S — CID 118081993

IUPAC[4-[3-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]imidazol-4-yl]-3-(hydroxymethyl)-5-methoxyphenyl]methanol
SMILESCOc1cc(CO)cc(CO)c1-c1cncn1-c1ccc(-c2nc3ccc(F)cc3s2)cc1
InChIInChI=1S/C25H20FN3O3S/c1-32-22-9-15(12-30)8-17(13-31)24(22)21-11-27-14-29(21)19-5-2-16(3-6-19)25-28-20-7-4-18(26)10-23(20)33-25/h2-11,14,30-31H,12-13H2,1H3
InChIKeyUOMMOFYHGLJPQC-UHFFFAOYSA-N
MW461.52 g/mol
LogP4.95
Rot. Bonds6

About [4-[3-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]imidazol-4-yl]-3-(hydroxymethyl)-5-methoxyphenyl]methanol

[4-[3-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]imidazol-4-yl]-3-(hydroxymethyl)-5-methoxyphenyl]methanol (PubChem CID 118081993) has the molecular formula C25H20FN3O3S and a molecular weight of 461.52 g/mol. Its IUPAC name is [4-[3-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]imidazol-4-yl]-3-(hydroxymethyl)-5-methoxyphenyl]methanol.

Molecular Properties

Compound Name[4-[3-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]imidazol-4-yl]-3-(hydroxymethyl)-5-methoxyphenyl]methanol
PubChem CID118081993
Molecular FormulaC25H20FN3O3S
Molecular Weight461.52 g/mol
Exact Mass461.12
IUPAC Name[4-[3-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]imidazol-4-yl]-3-(hydroxymethyl)-5-methoxyphenyl]methanol
SMILESCOc1cc(CO)cc(CO)c1-c1cncn1-c1ccc(-c2nc3ccc(F)cc3s2)cc1
InChIInChI=1S/C25H20FN3O3S/c1-32-22-9-15(12-30)8-17(13-31)24(22)21-11-27-14-29(21)19-5-2-16(3-6-19)25-28-20-7-4-18(26)10-23(20)33-25/h2-11,14,30-31H,12-13H2,1H3
InChIKeyUOMMOFYHGLJPQC-UHFFFAOYSA-N
XLogP4.95
TPSA80.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]imidazol-4-yl]-3-(hydroxymethyl)-5-methoxyphenyl]methanol?
The IUPAC name of [4-[3-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]imidazol-4-yl]-3-(hydroxymethyl)-5-methoxyphenyl]methanol (CID 118081993) is [4-[3-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]imidazol-4-yl]-3-(hydroxymethyl)-5-methoxyphenyl]methanol.
What is the SMILES notation for [4-[3-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]imidazol-4-yl]-3-(hydroxymethyl)-5-methoxyphenyl]methanol?
The canonical SMILES for [4-[3-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]imidazol-4-yl]-3-(hydroxymethyl)-5-methoxyphenyl]methanol is COc1cc(CO)cc(CO)c1-c1cncn1-c1ccc(-c2nc3ccc(F)cc3s2)cc1.
What is the InChIKey of [4-[3-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]imidazol-4-yl]-3-(hydroxymethyl)-5-methoxyphenyl]methanol?
The InChIKey is UOMMOFYHGLJPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O3S/c1-32-22-9-15(12-30)8-17(13-31)24(22)21-11-27-14-29(21)19-5-2-16(3-6-19)25-28-20-7-4-18(26)10-23(20)33-25/h2-11,14,30-31H,12-13H2,1H3.
What are the key properties of [4-[3-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]imidazol-4-yl]-3-(hydroxymethyl)-5-methoxyphenyl]methanol?
[4-[3-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]imidazol-4-yl]-3-(hydroxymethyl)-5-methoxyphenyl]methanol has a molecular weight of 461.52 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]imidazol-4-yl]-3-(hydroxymethyl)-5-methoxyphenyl]methanol is sourced from PubChem (CID 118081993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).