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

C21H15BrN2O4S2 — CID 1394233

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

3-[5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 1394233) has the molecular formula C21H15BrN2O4S2 and a molecular weight of 503.40 g/mol. Its IUPAC name is 3-[5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• PubChem CID: 1394233
• Molecular Formula: C21H15BrN2O4S2
• Molecular Weight: 503.40 g/mol
• Exact Mass: 501.97
• IUPAC Name: 3-[5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• SMILES: O=C(O)CCN1C(=O)C(=C2C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)SC1=S
• InChI: InChI=1S/C21H15BrN2O4S2/c22-13-6-7-15-14(10-13)17(19(27)24(15)11-12-4-2-1-3-5-12)18-20(28)23(21(29)30-18)9-8-16(25)26/h1-7,10H,8-9,11H2,(H,25,26)
• InChIKey: WFFWLSYVMGOWTN-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 77.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.40
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 3-[5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The IUPAC name of 3-[5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (CID 1394233) is 3-[5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

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

The canonical SMILES for 3-[5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is O=C(O)CCN1C(=O)C(=C2C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)SC1=S.

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

The InChIKey is WFFWLSYVMGOWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN2O4S2/c22-13-6-7-15-14(10-13)17(19(27)24(15)11-12-4-2-1-3-5-12)18-20(28)23(21(29)30-18)9-8-16(25)26/h1-7,10H,8-9,11H2,(H,25,26).

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

3-[5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 503.40 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 1394233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).