3-[2-[(4-fluoro-3-methoxyphenyl)-hydroxymethyl]-1,3-thiazol-4-yl]benzonitrile

C18H13FN2O2S — CID 46948419

IUPAC3-[2-[(4-fluoro-3-methoxyphenyl)-hydroxymethyl]-1,3-thiazol-4-yl]benzonitrile
SMILESCOc1cc(C(O)c2nc(-c3cccc(C#N)c3)cs2)ccc1F
InChIInChI=1S/C18H13FN2O2S/c1-23-16-8-13(5-6-14(16)19)17(22)18-21-15(10-24-18)12-4-2-3-11(7-12)9-20/h2-8,10,17,22H,1H3
InChIKeyCLRXWBCVPWWDBH-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.91
Rot. Bonds4

About 3-[2-[(4-fluoro-3-methoxyphenyl)-hydroxymethyl]-1,3-thiazol-4-yl]benzonitrile

3-[2-[(4-fluoro-3-methoxyphenyl)-hydroxymethyl]-1,3-thiazol-4-yl]benzonitrile (PubChem CID 46948419) has the molecular formula C18H13FN2O2S and a molecular weight of 340.38 g/mol. Its IUPAC name is 3-[2-[(4-fluoro-3-methoxyphenyl)-hydroxymethyl]-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-[(4-fluoro-3-methoxyphenyl)-hydroxymethyl]-1,3-thiazol-4-yl]benzonitrile
PubChem CID46948419
Molecular FormulaC18H13FN2O2S
Molecular Weight340.38 g/mol
Exact Mass340.07
IUPAC Name3-[2-[(4-fluoro-3-methoxyphenyl)-hydroxymethyl]-1,3-thiazol-4-yl]benzonitrile
SMILESCOc1cc(C(O)c2nc(-c3cccc(C#N)c3)cs2)ccc1F
InChIInChI=1S/C18H13FN2O2S/c1-23-16-8-13(5-6-14(16)19)17(22)18-21-15(10-24-18)12-4-2-3-11(7-12)9-20/h2-8,10,17,22H,1H3
InChIKeyCLRXWBCVPWWDBH-UHFFFAOYSA-N
XLogP3.91
TPSA66.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-fluoro-3-methoxyphenyl)-hydroxymethyl]-1,3-thiazol-4-yl]benzonitrile?
The IUPAC name of 3-[2-[(4-fluoro-3-methoxyphenyl)-hydroxymethyl]-1,3-thiazol-4-yl]benzonitrile (CID 46948419) is 3-[2-[(4-fluoro-3-methoxyphenyl)-hydroxymethyl]-1,3-thiazol-4-yl]benzonitrile.
What is the SMILES notation for 3-[2-[(4-fluoro-3-methoxyphenyl)-hydroxymethyl]-1,3-thiazol-4-yl]benzonitrile?
The canonical SMILES for 3-[2-[(4-fluoro-3-methoxyphenyl)-hydroxymethyl]-1,3-thiazol-4-yl]benzonitrile is COc1cc(C(O)c2nc(-c3cccc(C#N)c3)cs2)ccc1F.
What is the InChIKey of 3-[2-[(4-fluoro-3-methoxyphenyl)-hydroxymethyl]-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is CLRXWBCVPWWDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2O2S/c1-23-16-8-13(5-6-14(16)19)17(22)18-21-15(10-24-18)12-4-2-3-11(7-12)9-20/h2-8,10,17,22H,1H3.
What are the key properties of 3-[2-[(4-fluoro-3-methoxyphenyl)-hydroxymethyl]-1,3-thiazol-4-yl]benzonitrile?
3-[2-[(4-fluoro-3-methoxyphenyl)-hydroxymethyl]-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 340.38 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-fluoro-3-methoxyphenyl)-hydroxymethyl]-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 46948419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).