2-(1,3-benzothiazol-2-yl)-2-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-(2-methylsulfanylpyrimidin-4-yl)acetonitrile

C32H25N11S3 — CID 157075194

About 2-(1,3-benzothiazol-2-yl)-2-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-(2-methylsulfanylpyrimidin-4-yl)acetonitrile

2-(1,3-benzothiazol-2-yl)-2-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-(2-methylsulfanylpyrimidin-4-yl)acetonitrile (PubChem CID 157075194) has the molecular formula C32H25N11S3 and a molecular weight of 659.83 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-2-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-(2-methylsulfanylpyrimidin-4-yl)acetonitrile.

Molecular Properties

• Compound Name: 2-(1,3-benzothiazol-2-yl)-2-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-(2-methylsulfanylpyrimidin-4-yl)acetonitrile
• PubChem CID: 157075194
• Molecular Formula: C32H25N11S3
• Molecular Weight: 659.83 g/mol
• Exact Mass: 659.15
• IUPAC Name: 2-(1,3-benzothiazol-2-yl)-2-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-(2-methylsulfanylpyrimidin-4-yl)acetonitrile
• SMILES: CSc1nccc(C(C#N)c2nc3ccccc3s2)n1.N#CC(c1ccnc(NCCc2cnc[nH]2)n1)c1nc2ccccc2s1
• InChI: InChI=1S/C18H15N7S.C14H10N4S2/c19-9-13(17-24-15-3-1-2-4-16(15)26-17)14-6-8-22-18(25-14)21-7-5-12-10-20-11-23-12;1-19-14-16-7-6-10(18-14)9(8-15)13-17-11-4-2-3-5-12(11)20-13/h1-4,6,8,10-11,13H,5,7H2,(H,20,23)(H,21,22,25);2-7,9H,1H3
• InChIKey: ACWUMUFQABFLSA-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 165.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	659.83
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-2-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-(2-methylsulfanylpyrimidin-4-yl)acetonitrile?

The IUPAC name of 2-(1,3-benzothiazol-2-yl)-2-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-(2-methylsulfanylpyrimidin-4-yl)acetonitrile (CID 157075194) is 2-(1,3-benzothiazol-2-yl)-2-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-(2-methylsulfanylpyrimidin-4-yl)acetonitrile.

What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-2-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-(2-methylsulfanylpyrimidin-4-yl)acetonitrile?

The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-2-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-(2-methylsulfanylpyrimidin-4-yl)acetonitrile is CSc1nccc(C(C#N)c2nc3ccccc3s2)n1.N#CC(c1ccnc(NCCc2cnc[nH]2)n1)c1nc2ccccc2s1.

What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-2-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-(2-methylsulfanylpyrimidin-4-yl)acetonitrile?

The InChIKey is ACWUMUFQABFLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N7S.C14H10N4S2/c19-9-13(17-24-15-3-1-2-4-16(15)26-17)14-6-8-22-18(25-14)21-7-5-12-10-20-11-23-12;1-19-14-16-7-6-10(18-14)9(8-15)13-17-11-4-2-3-5-12(11)20-13/h1-4,6,8,10-11,13H,5,7H2,(H,20,23)(H,21,22,25);2-7,9H,1H3.

What are the key properties of 2-(1,3-benzothiazol-2-yl)-2-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-(2-methylsulfanylpyrimidin-4-yl)acetonitrile?

2-(1,3-benzothiazol-2-yl)-2-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-(2-methylsulfanylpyrimidin-4-yl)acetonitrile has a molecular weight of 659.83 g/mol, XLogP of 6.58, 9 rotatable bonds, 2 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-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-(2-methylsulfanylpyrimidin-4-yl)acetonitrile is sourced from PubChem (CID 157075194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).