(2Z)-2-[(E)-[5-(4-bromophenyl)furan-2-yl]methylidenehydrazinylidene]-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-1,3-thiazolidin-4-one

C22H16BrF2N3O2S2 — CID 135576455

About (2Z)-2-[(E)-[5-(4-bromophenyl)furan-2-yl]methylidenehydrazinylidene]-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-1,3-thiazolidin-4-one

(2Z)-2-[(E)-[5-(4-bromophenyl)furan-2-yl]methylidenehydrazinylidene]-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-1,3-thiazolidin-4-one (PubChem CID 135576455) has the molecular formula C22H16BrF2N3O2S2 and a molecular weight of 536.42 g/mol. Its IUPAC name is (2Z)-2-[(E)-[5-(4-bromophenyl)furan-2-yl]methylidenehydrazinylidene]-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2Z)-2-[(E)-[5-(4-bromophenyl)furan-2-yl]methylidenehydrazinylidene]-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-1,3-thiazolidin-4-one
• PubChem CID: 135576455
• Molecular Formula: C22H16BrF2N3O2S2
• Molecular Weight: 536.42 g/mol
• Exact Mass: 534.98
• IUPAC Name: (2Z)-2-[(E)-[5-(4-bromophenyl)furan-2-yl]methylidenehydrazinylidene]-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-1,3-thiazolidin-4-one
• SMILES: O=C1N/C(=N/N=C/c2ccc(-c3ccc(Br)cc3)o2)SC1Cc1ccc(SC(F)F)cc1
• InChI: InChI=1S/C22H16BrF2N3O2S2/c23-15-5-3-14(4-6-15)18-10-7-16(30-18)12-26-28-22-27-20(29)19(32-22)11-13-1-8-17(9-2-13)31-21(24)25/h1-10,12,19,21H,11H2,(H,27,28,29)/b26-12+
• InChIKey: KIBKJJYHMINQLK-RPPGKUMJSA-N
• XLogP: 6.19
• TPSA: 66.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.42
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(E)-[5-(4-bromophenyl)furan-2-yl]methylidenehydrazinylidene]-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-1,3-thiazolidin-4-one?

The IUPAC name of (2Z)-2-[(E)-[5-(4-bromophenyl)furan-2-yl]methylidenehydrazinylidene]-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-1,3-thiazolidin-4-one (CID 135576455) is (2Z)-2-[(E)-[5-(4-bromophenyl)furan-2-yl]methylidenehydrazinylidene]-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-1,3-thiazolidin-4-one.

What is the SMILES notation for (2Z)-2-[(E)-[5-(4-bromophenyl)furan-2-yl]methylidenehydrazinylidene]-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-1,3-thiazolidin-4-one?

The canonical SMILES for (2Z)-2-[(E)-[5-(4-bromophenyl)furan-2-yl]methylidenehydrazinylidene]-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-1,3-thiazolidin-4-one is O=C1N/C(=N/N=C/c2ccc(-c3ccc(Br)cc3)o2)SC1Cc1ccc(SC(F)F)cc1.

What is the InChIKey of (2Z)-2-[(E)-[5-(4-bromophenyl)furan-2-yl]methylidenehydrazinylidene]-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-1,3-thiazolidin-4-one?

The InChIKey is KIBKJJYHMINQLK-RPPGKUMJSA-N. The full InChI is InChI=1S/C22H16BrF2N3O2S2/c23-15-5-3-14(4-6-15)18-10-7-16(30-18)12-26-28-22-27-20(29)19(32-22)11-13-1-8-17(9-2-13)31-21(24)25/h1-10,12,19,21H,11H2,(H,27,28,29)/b26-12+.

What are the key properties of (2Z)-2-[(E)-[5-(4-bromophenyl)furan-2-yl]methylidenehydrazinylidene]-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-1,3-thiazolidin-4-one?

(2Z)-2-[(E)-[5-(4-bromophenyl)furan-2-yl]methylidenehydrazinylidene]-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-1,3-thiazolidin-4-one has a molecular weight of 536.42 g/mol, XLogP of 6.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(E)-[5-(4-bromophenyl)furan-2-yl]methylidenehydrazinylidene]-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135576455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).