1-benzothiophen-2-ylboronic acid;3-[4-[[2-(1-benzothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]-4H-1,2,4-oxadiazol-5-one;3-[4-[(2-bromo-4-methyl-1,3-thiazol-5-yl)methoxy]-2-chlorophenyl]-4H-1,2,4-oxadiazol-5-one

C42H30BBrCl2N6O8S4 — CID 159741861

About 1-benzothiophen-2-ylboronic acid;3-[4-[[2-(1-benzothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]-4H-1,2,4-oxadiazol-5-one;3-[4-[(2-bromo-4-methyl-1,3-thiazol-5-yl)methoxy]-2-chlorophenyl]-4H-1,2,4-oxadiazol-5-one

1-benzothiophen-2-ylboronic acid;3-[4-[[2-(1-benzothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]-4H-1,2,4-oxadiazol-5-one;3-[4-[(2-bromo-4-methyl-1,3-thiazol-5-yl)methoxy]-2-chlorophenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 159741861) has the molecular formula C42H30BBrCl2N6O8S4 and a molecular weight of 1036.63 g/mol. Its IUPAC name is 1-benzothiophen-2-ylboronic acid;3-[4-[[2-(1-benzothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]-4H-1,2,4-oxadiazol-5-one;3-[4-[(2-bromo-4-methyl-1,3-thiazol-5-yl)methoxy]-2-chlorophenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 1-benzothiophen-2-ylboronic acid;3-[4-[[2-(1-benzothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]-4H-1,2,4-oxadiazol-5-one;3-[4-[(2-bromo-4-methyl-1,3-thiazol-5-yl)methoxy]-2-chlorophenyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 159741861
• Molecular Formula: C42H30BBrCl2N6O8S4
• Molecular Weight: 1036.63 g/mol
• Exact Mass: 1033.97
• IUPAC Name: 1-benzothiophen-2-ylboronic acid;3-[4-[[2-(1-benzothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]-4H-1,2,4-oxadiazol-5-one;3-[4-[(2-bromo-4-methyl-1,3-thiazol-5-yl)methoxy]-2-chlorophenyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: Cc1nc(-c2cc3ccccc3s2)sc1COc1ccc(-c2noc(=O)[nH]2)c(Cl)c1.Cc1nc(Br)sc1COc1ccc(-c2noc(=O)[nH]2)c(Cl)c1.OB(O)c1cc2ccccc2s1
• InChI: InChI=1S/C21H14ClN3O3S2.C13H9BrClN3O3S.C8H7BO2S/c1-11-18(30-20(23-11)17-8-12-4-2-3-5-16(12)29-17)10-27-13-6-7-14(15(22)9-13)19-24-21(26)28-25-19;1-6-10(22-12(14)16-6)5-20-7-2-3-8(9(15)4-7)11-17-13(19)21-18-11;10-9(11)8-5-6-3-1-2-4-7(6)12-8/h2-9H,10H2,1H3,(H,24,25,26);2-4H,5H2,1H3,(H,17,18,19);1-5,10-11H
• InChIKey: NCODVFARIXNURC-UHFFFAOYSA-N
• XLogP: 10.28
• TPSA: 202.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1036.63
LogP ≤ 5	10.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-2-ylboronic acid;3-[4-[[2-(1-benzothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]-4H-1,2,4-oxadiazol-5-one;3-[4-[(2-bromo-4-methyl-1,3-thiazol-5-yl)methoxy]-2-chlorophenyl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 1-benzothiophen-2-ylboronic acid;3-[4-[[2-(1-benzothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]-4H-1,2,4-oxadiazol-5-one;3-[4-[(2-bromo-4-methyl-1,3-thiazol-5-yl)methoxy]-2-chlorophenyl]-4H-1,2,4-oxadiazol-5-one (CID 159741861) is 1-benzothiophen-2-ylboronic acid;3-[4-[[2-(1-benzothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]-4H-1,2,4-oxadiazol-5-one;3-[4-[(2-bromo-4-methyl-1,3-thiazol-5-yl)methoxy]-2-chlorophenyl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 1-benzothiophen-2-ylboronic acid;3-[4-[[2-(1-benzothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]-4H-1,2,4-oxadiazol-5-one;3-[4-[(2-bromo-4-methyl-1,3-thiazol-5-yl)methoxy]-2-chlorophenyl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 1-benzothiophen-2-ylboronic acid;3-[4-[[2-(1-benzothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]-4H-1,2,4-oxadiazol-5-one;3-[4-[(2-bromo-4-methyl-1,3-thiazol-5-yl)methoxy]-2-chlorophenyl]-4H-1,2,4-oxadiazol-5-one is Cc1nc(-c2cc3ccccc3s2)sc1COc1ccc(-c2noc(=O)[nH]2)c(Cl)c1.Cc1nc(Br)sc1COc1ccc(-c2noc(=O)[nH]2)c(Cl)c1.OB(O)c1cc2ccccc2s1.

What is the InChIKey of 1-benzothiophen-2-ylboronic acid;3-[4-[[2-(1-benzothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]-4H-1,2,4-oxadiazol-5-one;3-[4-[(2-bromo-4-methyl-1,3-thiazol-5-yl)methoxy]-2-chlorophenyl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is NCODVFARIXNURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN3O3S2.C13H9BrClN3O3S.C8H7BO2S/c1-11-18(30-20(23-11)17-8-12-4-2-3-5-16(12)29-17)10-27-13-6-7-14(15(22)9-13)19-24-21(26)28-25-19;1-6-10(22-12(14)16-6)5-20-7-2-3-8(9(15)4-7)11-17-13(19)21-18-11;10-9(11)8-5-6-3-1-2-4-7(6)12-8/h2-9H,10H2,1H3,(H,24,25,26);2-4H,5H2,1H3,(H,17,18,19);1-5,10-11H.

What are the key properties of 1-benzothiophen-2-ylboronic acid;3-[4-[[2-(1-benzothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]-4H-1,2,4-oxadiazol-5-one;3-[4-[(2-bromo-4-methyl-1,3-thiazol-5-yl)methoxy]-2-chlorophenyl]-4H-1,2,4-oxadiazol-5-one?

1-benzothiophen-2-ylboronic acid;3-[4-[[2-(1-benzothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]-4H-1,2,4-oxadiazol-5-one;3-[4-[(2-bromo-4-methyl-1,3-thiazol-5-yl)methoxy]-2-chlorophenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 1036.63 g/mol, XLogP of 10.28, 10 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzothiophen-2-ylboronic acid;3-[4-[[2-(1-benzothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]-4H-1,2,4-oxadiazol-5-one;3-[4-[(2-bromo-4-methyl-1,3-thiazol-5-yl)methoxy]-2-chlorophenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 159741861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).