5-bromo-1,3-dihydroindol-2-one;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(2-oxo-1,3-dihydroindol-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C36H31BrClN3O5S — CID 159427319

About 5-bromo-1,3-dihydroindol-2-one;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(2-oxo-1,3-dihydroindol-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

5-bromo-1,3-dihydroindol-2-one;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(2-oxo-1,3-dihydroindol-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 159427319) has the molecular formula C36H31BrClN3O5S and a molecular weight of 733.08 g/mol. Its IUPAC name is 5-bromo-1,3-dihydroindol-2-one;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(2-oxo-1,3-dihydroindol-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 5-bromo-1,3-dihydroindol-2-one;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(2-oxo-1,3-dihydroindol-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 159427319
• Molecular Formula: C36H31BrClN3O5S
• Molecular Weight: 733.08 g/mol
• Exact Mass: 731.09
• IUPAC Name: 5-bromo-1,3-dihydroindol-2-one;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(2-oxo-1,3-dihydroindol-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1cc2nc(-c3ccc4c(c3)CC(=O)N4)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.O=C1Cc2cc(Br)ccc2N1
• InChI: InChI=1S/C28H25ClN2O4S.C8H6BrNO/c1-14-11-20-25(36-26(31-20)16-7-10-19-17(12-16)13-21(32)30-19)23(15-5-8-18(29)9-6-15)22(14)24(27(33)34)35-28(2,3)4;9-6-1-2-7-5(3-6)4-8(11)10-7/h5-12,24H,13H2,1-4H3,(H,30,32)(H,33,34);1-3H,4H2,(H,10,11)/t24-;/m0./s1
• InChIKey: LQNKVPVNSBCGCO-JIDHJSLPSA-N
• XLogP: 8.97
• TPSA: 117.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.08
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,3-dihydroindol-2-one;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(2-oxo-1,3-dihydroindol-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 5-bromo-1,3-dihydroindol-2-one;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(2-oxo-1,3-dihydroindol-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 159427319) is 5-bromo-1,3-dihydroindol-2-one;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(2-oxo-1,3-dihydroindol-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for 5-bromo-1,3-dihydroindol-2-one;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(2-oxo-1,3-dihydroindol-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 5-bromo-1,3-dihydroindol-2-one;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(2-oxo-1,3-dihydroindol-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2nc(-c3ccc4c(c3)CC(=O)N4)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.O=C1Cc2cc(Br)ccc2N1.

What is the InChIKey of 5-bromo-1,3-dihydroindol-2-one;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(2-oxo-1,3-dihydroindol-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is LQNKVPVNSBCGCO-JIDHJSLPSA-N. The full InChI is InChI=1S/C28H25ClN2O4S.C8H6BrNO/c1-14-11-20-25(36-26(31-20)16-7-10-19-17(12-16)13-21(32)30-19)23(15-5-8-18(29)9-6-15)22(14)24(27(33)34)35-28(2,3)4;9-6-1-2-7-5(3-6)4-8(11)10-7/h5-12,24H,13H2,1-4H3,(H,30,32)(H,33,34);1-3H,4H2,(H,10,11)/t24-;/m0./s1.

What are the key properties of 5-bromo-1,3-dihydroindol-2-one;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(2-oxo-1,3-dihydroindol-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

5-bromo-1,3-dihydroindol-2-one;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(2-oxo-1,3-dihydroindol-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 733.08 g/mol, XLogP of 8.97, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-1,3-dihydroindol-2-one;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(2-oxo-1,3-dihydroindol-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 159427319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).