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
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC5-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
SMILESCc1cc2nc(-c3ccc4c(c3)CC(=O)N4)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.O=C1Cc2cc(Br)ccc2N1
InChIInChI=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
InChIKeyLQNKVPVNSBCGCO-JIDHJSLPSA-N
MW733.08 g/mol
LogP8.97
Rot. Bonds5
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).
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Sources
- PubChem CID 159427319 — identifiers, structure, computed properties (public domain)
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