2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,2-benzothiazol-3-one;2-[[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]methyl]-1,2-benzothiazol-3-one;5-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,3-oxazole-2-carbonitrile;2-[3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-2-oxopropyl]-1,2-benzothiazol-3-one

C129H99N17O9S3 — CID 159521618

About 2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,2-benzothiazol-3-one;2-[[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]methyl]-1,2-benzothiazol-3-one;5-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,3-oxazole-2-carbonitrile;2-[3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-2-oxopropyl]-1,2-benzothiazol-3-one

2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,2-benzothiazol-3-one;2-[[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]methyl]-1,2-benzothiazol-3-one;5-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,3-oxazole-2-carbonitrile;2-[3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-2-oxopropyl]-1,2-benzothiazol-3-one (PubChem CID 159521618) has the molecular formula C129H99N17O9S3 and a molecular weight of 2127.52 g/mol. Its IUPAC name is 2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,2-benzothiazol-3-one;2-[[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]methyl]-1,2-benzothiazol-3-one;5-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,3-oxazole-2-carbonitrile;2-[3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-2-oxopropyl]-1,2-benzothiazol-3-one.

Molecular Properties

• Compound Name: 2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,2-benzothiazol-3-one;2-[[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]methyl]-1,2-benzothiazol-3-one;5-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,3-oxazole-2-carbonitrile;2-[3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-2-oxopropyl]-1,2-benzothiazol-3-one
• PubChem CID: 159521618
• Molecular Formula: C129H99N17O9S3
• Molecular Weight: 2127.52 g/mol
• Exact Mass: 2125.70
• IUPAC Name: 2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,2-benzothiazol-3-one;2-[[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]methyl]-1,2-benzothiazol-3-one;5-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,3-oxazole-2-carbonitrile;2-[3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-2-oxopropyl]-1,2-benzothiazol-3-one
• SMILES: Cc1ccc(CC(=O)c2ccc(-c3cnc(C#N)o3)cc2)cc1Cc1nccc(-c2cccnc2)n1.Cc1ccc(CC(=O)c2ccc(-n3sc4ccccc4c3=O)cc2)cc1Cc1nccc(-c2cccnc2)n1.Cc1ccc(CC(=O)c2ccc(CC(=O)Cn3sc4ccccc4c3=O)cc2)cc1Cc1nccc(-c2cccnc2)n1.Cc1ccc(CC(=O)c2ccc(Cn3sc4ccccc4c3=O)cc2)cc1Cc1nccc(-c2cccnc2)n1
• InChI: InChI=1S/C35H28N4O3S.C33H26N4O2S.C32H24N4O2S.C29H21N5O2/c1-23-8-9-25(17-28(23)20-34-37-16-14-31(38-34)27-5-4-15-36-21-27)19-32(41)26-12-10-24(11-13-26)18-29(40)22-39-35(42)30-6-2-3-7-33(30)43-39;1-22-8-9-24(17-27(22)19-32-35-16-14-29(36-32)26-5-4-15-34-20-26)18-30(38)25-12-10-23(11-13-25)21-37-33(39)28-6-2-3-7-31(28)40-37;1-21-8-9-22(17-25(21)19-31-34-16-14-28(35-31)24-5-4-15-33-20-24)18-29(37)23-10-12-26(13-11-23)36-32(38)27-6-2-3-7-30(27)39-36;1-19-4-5-20(13-24(19)15-28-32-12-10-25(34-28)23-3-2-11-31-17-23)14-26(35)21-6-8-22(9-7-21)27-18-33-29(16-30)36-27/h2-17,21H,18-20,22H2,1H3;2-17,20H,18-19,21H2,1H3;2-17,20H,18-19H2,1H3;2-13,17-18H,14-15H2,1H3
• InChIKey: MBWJBVDFYYSRST-UHFFFAOYSA-N
• XLogP: 23.96
• TPSA: 355.85 Ų
• H-Bond Acceptors: 29
• Rotatable Bonds: 32
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2127.52
LogP ≤ 5	23.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,2-benzothiazol-3-one;2-[[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]methyl]-1,2-benzothiazol-3-one;5-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,3-oxazole-2-carbonitrile;2-[3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-2-oxopropyl]-1,2-benzothiazol-3-one?

The IUPAC name of 2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,2-benzothiazol-3-one;2-[[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]methyl]-1,2-benzothiazol-3-one;5-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,3-oxazole-2-carbonitrile;2-[3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-2-oxopropyl]-1,2-benzothiazol-3-one (CID 159521618) is 2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,2-benzothiazol-3-one;2-[[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]methyl]-1,2-benzothiazol-3-one;5-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,3-oxazole-2-carbonitrile;2-[3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-2-oxopropyl]-1,2-benzothiazol-3-one.

What is the SMILES notation for 2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,2-benzothiazol-3-one;2-[[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]methyl]-1,2-benzothiazol-3-one;5-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,3-oxazole-2-carbonitrile;2-[3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-2-oxopropyl]-1,2-benzothiazol-3-one?

The canonical SMILES for 2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,2-benzothiazol-3-one;2-[[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]methyl]-1,2-benzothiazol-3-one;5-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,3-oxazole-2-carbonitrile;2-[3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-2-oxopropyl]-1,2-benzothiazol-3-one is Cc1ccc(CC(=O)c2ccc(-c3cnc(C#N)o3)cc2)cc1Cc1nccc(-c2cccnc2)n1.Cc1ccc(CC(=O)c2ccc(-n3sc4ccccc4c3=O)cc2)cc1Cc1nccc(-c2cccnc2)n1.Cc1ccc(CC(=O)c2ccc(CC(=O)Cn3sc4ccccc4c3=O)cc2)cc1Cc1nccc(-c2cccnc2)n1.Cc1ccc(CC(=O)c2ccc(Cn3sc4ccccc4c3=O)cc2)cc1Cc1nccc(-c2cccnc2)n1.

What is the InChIKey of 2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,2-benzothiazol-3-one;2-[[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]methyl]-1,2-benzothiazol-3-one;5-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,3-oxazole-2-carbonitrile;2-[3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-2-oxopropyl]-1,2-benzothiazol-3-one?

The InChIKey is MBWJBVDFYYSRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28N4O3S.C33H26N4O2S.C32H24N4O2S.C29H21N5O2/c1-23-8-9-25(17-28(23)20-34-37-16-14-31(38-34)27-5-4-15-36-21-27)19-32(41)26-12-10-24(11-13-26)18-29(40)22-39-35(42)30-6-2-3-7-33(30)43-39;1-22-8-9-24(17-27(22)19-32-35-16-14-29(36-32)26-5-4-15-34-20-26)18-30(38)25-12-10-23(11-13-25)21-37-33(39)28-6-2-3-7-31(28)40-37;1-21-8-9-22(17-25(21)19-31-34-16-14-28(35-31)24-5-4-15-33-20-24)18-29(37)23-10-12-26(13-11-23)36-32(38)27-6-2-3-7-30(27)39-36;1-19-4-5-20(13-24(19)15-28-32-12-10-25(34-28)23-3-2-11-31-17-23)14-26(35)21-6-8-22(9-7-21)27-18-33-29(16-30)36-27/h2-17,21H,18-20,22H2,1H3;2-17,20H,18-19,21H2,1H3;2-17,20H,18-19H2,1H3;2-13,17-18H,14-15H2,1H3.

What are the key properties of 2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,2-benzothiazol-3-one;2-[[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]methyl]-1,2-benzothiazol-3-one;5-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,3-oxazole-2-carbonitrile;2-[3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-2-oxopropyl]-1,2-benzothiazol-3-one?

2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,2-benzothiazol-3-one;2-[[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]methyl]-1,2-benzothiazol-3-one;5-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,3-oxazole-2-carbonitrile;2-[3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-2-oxopropyl]-1,2-benzothiazol-3-one has a molecular weight of 2127.52 g/mol, XLogP of 23.96, 32 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,2-benzothiazol-3-one;2-[[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]methyl]-1,2-benzothiazol-3-one;5-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,3-oxazole-2-carbonitrile;2-[3-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-2-oxopropyl]-1,2-benzothiazol-3-one is sourced from PubChem (CID 159521618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).