2-(1,3-benzothiazol-2-yl)-2-(2-phenylmethoxypyrimidin-4-yl)acetonitrile

C20H14N4OS — CID 11291302

IUPAC2-(1,3-benzothiazol-2-yl)-2-(2-phenylmethoxypyrimidin-4-yl)acetonitrile
SMILESN#CC(c1ccnc(OCc2ccccc2)n1)c1nc2ccccc2s1
InChIInChI=1S/C20H14N4OS/c21-12-15(19-23-17-8-4-5-9-18(17)26-19)16-10-11-22-20(24-16)25-13-14-6-2-1-3-7-14/h1-11,15H,13H2
InChIKeyYPLNLOJZEWIBMR-UHFFFAOYSA-N
MW358.43 g/mol
LogP4.32
Rot. Bonds5

About 2-(1,3-benzothiazol-2-yl)-2-(2-phenylmethoxypyrimidin-4-yl)acetonitrile

2-(1,3-benzothiazol-2-yl)-2-(2-phenylmethoxypyrimidin-4-yl)acetonitrile (PubChem CID 11291302) has the molecular formula C20H14N4OS and a molecular weight of 358.43 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-2-(2-phenylmethoxypyrimidin-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-2-(2-phenylmethoxypyrimidin-4-yl)acetonitrile
PubChem CID11291302
Molecular FormulaC20H14N4OS
Molecular Weight358.43 g/mol
Exact Mass358.09
IUPAC Name2-(1,3-benzothiazol-2-yl)-2-(2-phenylmethoxypyrimidin-4-yl)acetonitrile
SMILESN#CC(c1ccnc(OCc2ccccc2)n1)c1nc2ccccc2s1
InChIInChI=1S/C20H14N4OS/c21-12-15(19-23-17-8-4-5-9-18(17)26-19)16-10-11-22-20(24-16)25-13-14-6-2-1-3-7-14/h1-11,15H,13H2
InChIKeyYPLNLOJZEWIBMR-UHFFFAOYSA-N
XLogP4.32
TPSA71.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-2-(2-phenylmethoxypyrimidin-4-yl)acetonitrile?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-2-(2-phenylmethoxypyrimidin-4-yl)acetonitrile (CID 11291302) is 2-(1,3-benzothiazol-2-yl)-2-(2-phenylmethoxypyrimidin-4-yl)acetonitrile.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-2-(2-phenylmethoxypyrimidin-4-yl)acetonitrile?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-2-(2-phenylmethoxypyrimidin-4-yl)acetonitrile is N#CC(c1ccnc(OCc2ccccc2)n1)c1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-2-(2-phenylmethoxypyrimidin-4-yl)acetonitrile?
The InChIKey is YPLNLOJZEWIBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4OS/c21-12-15(19-23-17-8-4-5-9-18(17)26-19)16-10-11-22-20(24-16)25-13-14-6-2-1-3-7-14/h1-11,15H,13H2.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-2-(2-phenylmethoxypyrimidin-4-yl)acetonitrile?
2-(1,3-benzothiazol-2-yl)-2-(2-phenylmethoxypyrimidin-4-yl)acetonitrile has a molecular weight of 358.43 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-2-(2-phenylmethoxypyrimidin-4-yl)acetonitrile is sourced from PubChem (CID 11291302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).