(5Z)-5-(7-bromo-1,5-dimethyl-2-oxoindol-3-ylidene)-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one

C25H18BrN3O2S — CID 46495454

About (5Z)-5-(7-bromo-1,5-dimethyl-2-oxoindol-3-ylidene)-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one

(5Z)-5-(7-bromo-1,5-dimethyl-2-oxoindol-3-ylidene)-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 46495454) has the molecular formula C25H18BrN3O2S and a molecular weight of 504.41 g/mol. Its IUPAC name is (5Z)-5-(7-bromo-1,5-dimethyl-2-oxoindol-3-ylidene)-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-(7-bromo-1,5-dimethyl-2-oxoindol-3-ylidene)-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 46495454
• Molecular Formula: C25H18BrN3O2S
• Molecular Weight: 504.41 g/mol
• Exact Mass: 503.03
• IUPAC Name: (5Z)-5-(7-bromo-1,5-dimethyl-2-oxoindol-3-ylidene)-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: Cc1cc(Br)c2c(c1)/C(=C1/S/C(=N\c3ccccc3)N(c3ccccc3)C1=O)C(=O)N2C
• InChI: InChI=1S/C25H18BrN3O2S/c1-15-13-18-20(23(30)28(2)21(18)19(26)14-15)22-24(31)29(17-11-7-4-8-12-17)25(32-22)27-16-9-5-3-6-10-16/h3-14H,1-2H3/b22-20-,27-25-
• InChIKey: CTNFIRKYEKUHGB-WKHIKGPMSA-N
• XLogP: 5.91
• TPSA: 52.98 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.41
LogP ≤ 5	5.91
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)-5-(7-bromo-1,5-dimethyl-2-oxoindol-3-ylidene)-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-(7-bromo-1,5-dimethyl-2-oxoindol-3-ylidene)-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one (CID 46495454) is (5Z)-5-(7-bromo-1,5-dimethyl-2-oxoindol-3-ylidene)-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-(7-bromo-1,5-dimethyl-2-oxoindol-3-ylidene)-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-(7-bromo-1,5-dimethyl-2-oxoindol-3-ylidene)-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one is Cc1cc(Br)c2c(c1)/C(=C1/S/C(=N\c3ccccc3)N(c3ccccc3)C1=O)C(=O)N2C.

What is the InChIKey of (5Z)-5-(7-bromo-1,5-dimethyl-2-oxoindol-3-ylidene)-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?

The InChIKey is CTNFIRKYEKUHGB-WKHIKGPMSA-N. The full InChI is InChI=1S/C25H18BrN3O2S/c1-15-13-18-20(23(30)28(2)21(18)19(26)14-15)22-24(31)29(17-11-7-4-8-12-17)25(32-22)27-16-9-5-3-6-10-16/h3-14H,1-2H3/b22-20-,27-25-.

What are the key properties of (5Z)-5-(7-bromo-1,5-dimethyl-2-oxoindol-3-ylidene)-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?

(5Z)-5-(7-bromo-1,5-dimethyl-2-oxoindol-3-ylidene)-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 504.41 g/mol, XLogP of 5.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-(7-bromo-1,5-dimethyl-2-oxoindol-3-ylidene)-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 46495454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).