propyl 2-[(5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate

C24H21BrN2O4S2 — CID 19198253

About propyl 2-[(5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate

propyl 2-[(5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate (PubChem CID 19198253) has the molecular formula C24H21BrN2O4S2 and a molecular weight of 545.48 g/mol. Its IUPAC name is propyl 2-[(5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate.

Molecular Properties

• Compound Name: propyl 2-[(5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
• PubChem CID: 19198253
• Molecular Formula: C24H21BrN2O4S2
• Molecular Weight: 545.48 g/mol
• Exact Mass: 544.01
• IUPAC Name: propyl 2-[(5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
• SMILES: CCCOC(=O)C(c1ccccc1)N1C(=O)/C(=C2/C(=O)N(CC)c3ccc(Br)cc32)SC1=S
• InChI: InChI=1S/C24H21BrN2O4S2/c1-3-12-31-23(30)19(14-8-6-5-7-9-14)27-22(29)20(33-24(27)32)18-16-13-15(25)10-11-17(16)26(4-2)21(18)28/h5-11,13,19H,3-4,12H2,1-2H3/b20-18-
• InChIKey: HPKBEYDQKYVHNE-ZZEZOPTASA-N
• XLogP: 5.08
• TPSA: 66.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.48
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
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 propyl 2-[(5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate?

The IUPAC name of propyl 2-[(5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate (CID 19198253) is propyl 2-[(5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate.

What is the SMILES notation for propyl 2-[(5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate?

The canonical SMILES for propyl 2-[(5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate is CCCOC(=O)C(c1ccccc1)N1C(=O)/C(=C2/C(=O)N(CC)c3ccc(Br)cc32)SC1=S.

What is the InChIKey of propyl 2-[(5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate?

The InChIKey is HPKBEYDQKYVHNE-ZZEZOPTASA-N. The full InChI is InChI=1S/C24H21BrN2O4S2/c1-3-12-31-23(30)19(14-8-6-5-7-9-14)27-22(29)20(33-24(27)32)18-16-13-15(25)10-11-17(16)26(4-2)21(18)28/h5-11,13,19H,3-4,12H2,1-2H3/b20-18-.

What are the key properties of propyl 2-[(5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate?

propyl 2-[(5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate has a molecular weight of 545.48 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 2-[(5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate is sourced from PubChem (CID 19198253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).