2-[5-(1-acetyl-5-bromo-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid

C18H15BrN2O5S2 — CID 4737503

About 2-[5-(1-acetyl-5-bromo-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid

2-[5-(1-acetyl-5-bromo-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid (PubChem CID 4737503) has the molecular formula C18H15BrN2O5S2 and a molecular weight of 483.37 g/mol. Its IUPAC name is 2-[5-(1-acetyl-5-bromo-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[5-(1-acetyl-5-bromo-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid
• PubChem CID: 4737503
• Molecular Formula: C18H15BrN2O5S2
• Molecular Weight: 483.37 g/mol
• Exact Mass: 481.96
• IUPAC Name: 2-[5-(1-acetyl-5-bromo-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid
• SMILES: CC(=O)N1C(=O)C(=C2SC(=S)N(C(C(=O)O)C(C)C)C2=O)c2cc(Br)ccc21
• InChI: InChI=1S/C18H15BrN2O5S2/c1-7(2)13(17(25)26)21-16(24)14(28-18(21)27)12-10-6-9(19)4-5-11(10)20(8(3)22)15(12)23/h4-7,13H,1-3H3,(H,25,26)
• InChIKey: KOAJGTMPRSPOJA-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.37
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1-acetyl-5-bromo-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid?

The IUPAC name of 2-[5-(1-acetyl-5-bromo-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid (CID 4737503) is 2-[5-(1-acetyl-5-bromo-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid.

What is the SMILES notation for 2-[5-(1-acetyl-5-bromo-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid?

The canonical SMILES for 2-[5-(1-acetyl-5-bromo-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid is CC(=O)N1C(=O)C(=C2SC(=S)N(C(C(=O)O)C(C)C)C2=O)c2cc(Br)ccc21.

What is the InChIKey of 2-[5-(1-acetyl-5-bromo-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid?

The InChIKey is KOAJGTMPRSPOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O5S2/c1-7(2)13(17(25)26)21-16(24)14(28-18(21)27)12-10-6-9(19)4-5-11(10)20(8(3)22)15(12)23/h4-7,13H,1-3H3,(H,25,26).

What are the key properties of 2-[5-(1-acetyl-5-bromo-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid?

2-[5-(1-acetyl-5-bromo-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid has a molecular weight of 483.37 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(1-acetyl-5-bromo-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid is sourced from PubChem (CID 4737503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).