(5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C21H17BrN2O2S2 — CID 27301503

About (5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 27301503) has the molecular formula C21H17BrN2O2S2 and a molecular weight of 473.42 g/mol. Its IUPAC name is (5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 27301503
• Molecular Formula: C21H17BrN2O2S2
• Molecular Weight: 473.42 g/mol
• Exact Mass: 471.99
• IUPAC Name: (5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)/C(=C2\SC(=S)N([C@H](C)c3ccccc3)C2=O)c2cc(Br)ccc21
• InChI: InChI=1S/C21H17BrN2O2S2/c1-3-23-16-10-9-14(22)11-15(16)17(19(23)25)18-20(26)24(21(27)28-18)12(2)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3/b18-17-/t12-/m1/s1
• InChIKey: PWJFXGNOHIFFTR-NUMWXTGKSA-N
• XLogP: 5.15
• TPSA: 40.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.42
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 (5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 27301503) is (5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C2\SC(=S)N([C@H](C)c3ccccc3)C2=O)c2cc(Br)ccc21.

What is the InChIKey of (5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is PWJFXGNOHIFFTR-NUMWXTGKSA-N. The full InChI is InChI=1S/C21H17BrN2O2S2/c1-3-23-16-10-9-14(22)11-15(16)17(19(23)25)18-20(26)24(21(27)28-18)12(2)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3/b18-17-/t12-/m1/s1.

What are the key properties of (5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 473.42 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 27301503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).