2-(1,3-benzothiazol-2-yl)-2-[2-(4-methoxyphenoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-(2-methoxypyrimidin-4-yl)acetonitrile

C34H24N8O3S2 — CID 158337123

About 2-(1,3-benzothiazol-2-yl)-2-[2-(4-methoxyphenoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-(2-methoxypyrimidin-4-yl)acetonitrile

2-(1,3-benzothiazol-2-yl)-2-[2-(4-methoxyphenoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-(2-methoxypyrimidin-4-yl)acetonitrile (PubChem CID 158337123) has the molecular formula C34H24N8O3S2 and a molecular weight of 656.75 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-2-[2-(4-methoxyphenoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-(2-methoxypyrimidin-4-yl)acetonitrile.

Molecular Properties

• Compound Name: 2-(1,3-benzothiazol-2-yl)-2-[2-(4-methoxyphenoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-(2-methoxypyrimidin-4-yl)acetonitrile
• PubChem CID: 158337123
• Molecular Formula: C34H24N8O3S2
• Molecular Weight: 656.75 g/mol
• Exact Mass: 656.14
• IUPAC Name: 2-(1,3-benzothiazol-2-yl)-2-[2-(4-methoxyphenoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-(2-methoxypyrimidin-4-yl)acetonitrile
• SMILES: COc1ccc(Oc2nccc(C(C#N)c3nc4ccccc4s3)n2)cc1.COc1nccc(C(C#N)c2nc3ccccc3s2)n1
• InChI: InChI=1S/C20H14N4O2S.C14H10N4OS/c1-25-13-6-8-14(9-7-13)26-20-22-11-10-16(24-20)15(12-21)19-23-17-4-2-3-5-18(17)27-19;1-19-14-16-7-6-10(18-14)9(8-15)13-17-11-4-2-3-5-12(11)20-13/h2-11,15H,1H3;2-7,9H,1H3
• InChIKey: GQSHUGIUNGTXGF-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 152.61 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	656.75
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-2-[2-(4-methoxyphenoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-(2-methoxypyrimidin-4-yl)acetonitrile?

The IUPAC name of 2-(1,3-benzothiazol-2-yl)-2-[2-(4-methoxyphenoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-(2-methoxypyrimidin-4-yl)acetonitrile (CID 158337123) is 2-(1,3-benzothiazol-2-yl)-2-[2-(4-methoxyphenoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-(2-methoxypyrimidin-4-yl)acetonitrile.

What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-2-[2-(4-methoxyphenoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-(2-methoxypyrimidin-4-yl)acetonitrile?

The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-2-[2-(4-methoxyphenoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-(2-methoxypyrimidin-4-yl)acetonitrile is COc1ccc(Oc2nccc(C(C#N)c3nc4ccccc4s3)n2)cc1.COc1nccc(C(C#N)c2nc3ccccc3s2)n1.

What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-2-[2-(4-methoxyphenoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-(2-methoxypyrimidin-4-yl)acetonitrile?

The InChIKey is GQSHUGIUNGTXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O2S.C14H10N4OS/c1-25-13-6-8-14(9-7-13)26-20-22-11-10-16(24-20)15(12-21)19-23-17-4-2-3-5-18(17)27-19;1-19-14-16-7-6-10(18-14)9(8-15)13-17-11-4-2-3-5-12(11)20-13/h2-11,15H,1H3;2-7,9H,1H3.

What are the key properties of 2-(1,3-benzothiazol-2-yl)-2-[2-(4-methoxyphenoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-(2-methoxypyrimidin-4-yl)acetonitrile?

2-(1,3-benzothiazol-2-yl)-2-[2-(4-methoxyphenoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-(2-methoxypyrimidin-4-yl)acetonitrile has a molecular weight of 656.75 g/mol, XLogP of 7.29, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzothiazol-2-yl)-2-[2-(4-methoxyphenoxy)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-(2-methoxypyrimidin-4-yl)acetonitrile is sourced from PubChem (CID 158337123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).