(5Z)-3-benzyl-5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-2-benzylimino-1,3-thiazolidin-4-one

C32H24BrN3O2S — CID 126123772

About (5Z)-3-benzyl-5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-2-benzylimino-1,3-thiazolidin-4-one

(5Z)-3-benzyl-5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-2-benzylimino-1,3-thiazolidin-4-one (PubChem CID 126123772) has the molecular formula C32H24BrN3O2S and a molecular weight of 594.53 g/mol. Its IUPAC name is (5Z)-3-benzyl-5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-2-benzylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-benzyl-5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-2-benzylimino-1,3-thiazolidin-4-one
• PubChem CID: 126123772
• Molecular Formula: C32H24BrN3O2S
• Molecular Weight: 594.53 g/mol
• Exact Mass: 593.08
• IUPAC Name: (5Z)-3-benzyl-5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-2-benzylimino-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C2/C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)S/C(=N\Cc2ccccc2)N1Cc1ccccc1
• InChI: InChI=1S/C32H24BrN3O2S/c33-25-16-17-27-26(18-25)28(30(37)35(27)20-23-12-6-2-7-13-23)29-31(38)36(21-24-14-8-3-9-15-24)32(39-29)34-19-22-10-4-1-5-11-22/h1-18H,19-21H2/b29-28-,34-32-
• InChIKey: REFSZHPBFHEBIK-FUZIPEANSA-N
• XLogP: 7.04
• TPSA: 52.98 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.53
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-benzyl-5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-2-benzylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-benzyl-5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-2-benzylimino-1,3-thiazolidin-4-one (CID 126123772) is (5Z)-3-benzyl-5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-2-benzylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-benzyl-5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-2-benzylimino-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-benzyl-5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-2-benzylimino-1,3-thiazolidin-4-one is O=C1/C(=C2/C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)S/C(=N\Cc2ccccc2)N1Cc1ccccc1.

What is the InChIKey of (5Z)-3-benzyl-5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-2-benzylimino-1,3-thiazolidin-4-one?

The InChIKey is REFSZHPBFHEBIK-FUZIPEANSA-N. The full InChI is InChI=1S/C32H24BrN3O2S/c33-25-16-17-27-26(18-25)28(30(37)35(27)20-23-12-6-2-7-13-23)29-31(38)36(21-24-14-8-3-9-15-24)32(39-29)34-19-22-10-4-1-5-11-22/h1-18H,19-21H2/b29-28-,34-32-.

What are the key properties of (5Z)-3-benzyl-5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-2-benzylimino-1,3-thiazolidin-4-one?

(5Z)-3-benzyl-5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-2-benzylimino-1,3-thiazolidin-4-one has a molecular weight of 594.53 g/mol, XLogP of 7.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-benzyl-5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-2-benzylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126123772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).