3-[(E)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one

C19H15BrCl2N2O3S2 — CID 126350323

About 3-[(E)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one

3-[(E)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126350323) has the molecular formula C19H15BrCl2N2O3S2 and a molecular weight of 534.28 g/mol. Its IUPAC name is 3-[(E)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-[(E)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126350323
• Molecular Formula: C19H15BrCl2N2O3S2
• Molecular Weight: 534.28 g/mol
• Exact Mass: 531.91
• IUPAC Name: 3-[(E)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(/C=N/N2C(=O)CSC2=S)cc(Br)c1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C19H15BrCl2N2O3S2/c1-2-26-16-7-12(8-23-24-17(25)10-29-19(24)28)5-13(20)18(16)27-9-11-3-4-14(21)15(22)6-11/h3-8H,2,9-10H2,1H3/b23-8+
• InChIKey: IRGUHZNAPHHARC-LIMNOBDPSA-N
• XLogP: 5.93
• TPSA: 51.13 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.28
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-[(E)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126350323) is 3-[(E)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-[(E)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 3-[(E)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cc(/C=N/N2C(=O)CSC2=S)cc(Br)c1OCc1ccc(Cl)c(Cl)c1.

What is the InChIKey of 3-[(E)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is IRGUHZNAPHHARC-LIMNOBDPSA-N. The full InChI is InChI=1S/C19H15BrCl2N2O3S2/c1-2-26-16-7-12(8-23-24-17(25)10-29-19(24)28)5-13(20)18(16)27-9-11-3-4-14(21)15(22)6-11/h3-8H,2,9-10H2,1H3/b23-8+.

What are the key properties of 3-[(E)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?

3-[(E)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 534.28 g/mol, XLogP of 5.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126350323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).