About N-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2-[4-(2-methylpropyl)phenyl]propanamide
N-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2-[4-(2-methylpropyl)phenyl]propanamide (PubChem CID 135581200) has the molecular formula C24H22BrN3O3S2
and a molecular weight of 544.50 g/mol. Its IUPAC name is N-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2-[4-(2-methylpropyl)phenyl]propanamide.
Molecular Properties
| Compound Name | N-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2-[4-(2-methylpropyl)phenyl]propanamide |
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| PubChem CID | 135581200 |
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| Molecular Formula | C24H22BrN3O3S2 |
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| Molecular Weight | 544.50 g/mol |
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| Exact Mass | 543.03 |
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| IUPAC Name | N-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2-[4-(2-methylpropyl)phenyl]propanamide |
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| SMILES | CC(C)Cc1ccc(C(C)C(=O)Nn2c(O)c(C3=c4cc(Br)ccc4=NC3=O)sc2=S)cc1 |
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| InChI | InChI=1S/C24H22BrN3O3S2/c1-12(2)10-14-4-6-15(7-5-14)13(3)21(29)27-28-23(31)20(33-24(28)32)19-17-11-16(25)8-9-18(17)26-22(19)30/h4-9,11-13,31H,10H2,1-3H3,(H,27,29) |
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| InChIKey | PJJDDJRASKKLDC-UHFFFAOYSA-N |
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| XLogP | 4.18 |
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| TPSA | 83.69 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 544.50 |
| LogP ≤ 5 | 4.18 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2-[4-(2-methylpropyl)phenyl]propanamide?
The IUPAC name of N-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2-[4-(2-methylpropyl)phenyl]propanamide (CID 135581200) is N-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2-[4-(2-methylpropyl)phenyl]propanamide.
What is the SMILES notation for N-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2-[4-(2-methylpropyl)phenyl]propanamide?
The canonical SMILES for N-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2-[4-(2-methylpropyl)phenyl]propanamide is CC(C)Cc1ccc(C(C)C(=O)Nn2c(O)c(C3=c4cc(Br)ccc4=NC3=O)sc2=S)cc1.
What is the InChIKey of N-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2-[4-(2-methylpropyl)phenyl]propanamide?
The InChIKey is PJJDDJRASKKLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN3O3S2/c1-12(2)10-14-4-6-15(7-5-14)13(3)21(29)27-28-23(31)20(33-24(28)32)19-17-11-16(25)8-9-18(17)26-22(19)30/h4-9,11-13,31H,10H2,1-3H3,(H,27,29).
What are the key properties of N-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2-[4-(2-methylpropyl)phenyl]propanamide?
N-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2-[4-(2-methylpropyl)phenyl]propanamide has a molecular weight of 544.50 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2-[4-(2-methylpropyl)phenyl]propanamide is sourced from PubChem (CID 135581200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).