5-bromo-3-[3-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one

C23H18BrN5O3S2 — CID 135778616

About 5-bromo-3-[3-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one

5-bromo-3-[3-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one (PubChem CID 135778616) has the molecular formula C23H18BrN5O3S2 and a molecular weight of 556.47 g/mol. Its IUPAC name is 5-bromo-3-[3-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one.

Molecular Properties

• Compound Name: 5-bromo-3-[3-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one
• PubChem CID: 135778616
• Molecular Formula: C23H18BrN5O3S2
• Molecular Weight: 556.47 g/mol
• Exact Mass: 555.00
• IUPAC Name: 5-bromo-3-[3-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one
• SMILES: Cc1c(NCn2c(O)c(C3=c4cc(Br)ccc4=NC3=O)sc2=S)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C23H18BrN5O3S2/c1-12-18(21(31)29(27(12)2)14-6-4-3-5-7-14)25-11-28-22(32)19(34-23(28)33)17-15-10-13(24)8-9-16(15)26-20(17)30/h3-10,25,32H,11H2,1-2H3
• InChIKey: SVUJLMVHKLXWSJ-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 93.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.47
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[3-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one?

The IUPAC name of 5-bromo-3-[3-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one (CID 135778616) is 5-bromo-3-[3-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one.

What is the SMILES notation for 5-bromo-3-[3-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one?

The canonical SMILES for 5-bromo-3-[3-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one is Cc1c(NCn2c(O)c(C3=c4cc(Br)ccc4=NC3=O)sc2=S)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of 5-bromo-3-[3-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one?

The InChIKey is SVUJLMVHKLXWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrN5O3S2/c1-12-18(21(31)29(27(12)2)14-6-4-3-5-7-14)25-11-28-22(32)19(34-23(28)33)17-15-10-13(24)8-9-16(15)26-20(17)30/h3-10,25,32H,11H2,1-2H3.

What are the key properties of 5-bromo-3-[3-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one?

5-bromo-3-[3-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one has a molecular weight of 556.47 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-[3-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one is sourced from PubChem (CID 135778616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).