(5E)-5-[(2-bromo-4-butoxy-5-methoxyphenyl)methylidene]-3-cyclohexyl-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one

C27H30BrFN2O3S — CID 17387106

About (5E)-5-[(2-bromo-4-butoxy-5-methoxyphenyl)methylidene]-3-cyclohexyl-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[(2-bromo-4-butoxy-5-methoxyphenyl)methylidene]-3-cyclohexyl-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 17387106) has the molecular formula C27H30BrFN2O3S and a molecular weight of 561.52 g/mol. Its IUPAC name is (5E)-5-[(2-bromo-4-butoxy-5-methoxyphenyl)methylidene]-3-cyclohexyl-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(2-bromo-4-butoxy-5-methoxyphenyl)methylidene]-3-cyclohexyl-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 17387106
• Molecular Formula: C27H30BrFN2O3S
• Molecular Weight: 561.52 g/mol
• Exact Mass: 560.11
• IUPAC Name: (5E)-5-[(2-bromo-4-butoxy-5-methoxyphenyl)methylidene]-3-cyclohexyl-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCCCOc1cc(Br)c(/C=C2/S/C(=N\c3ccccc3F)N(C3CCCCC3)C2=O)cc1OC
• InChI: InChI=1S/C27H30BrFN2O3S/c1-3-4-14-34-24-17-20(28)18(15-23(24)33-2)16-25-26(32)31(19-10-6-5-7-11-19)27(35-25)30-22-13-9-8-12-21(22)29/h8-9,12-13,15-17,19H,3-7,10-11,14H2,1-2H3/b25-16+,30-27-
• InChIKey: SLXBGYZQIHUFAF-YAPKKPNFSA-N
• XLogP: 7.71
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.52
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2-bromo-4-butoxy-5-methoxyphenyl)methylidene]-3-cyclohexyl-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(2-bromo-4-butoxy-5-methoxyphenyl)methylidene]-3-cyclohexyl-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one (CID 17387106) is (5E)-5-[(2-bromo-4-butoxy-5-methoxyphenyl)methylidene]-3-cyclohexyl-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[(2-bromo-4-butoxy-5-methoxyphenyl)methylidene]-3-cyclohexyl-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[(2-bromo-4-butoxy-5-methoxyphenyl)methylidene]-3-cyclohexyl-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one is CCCCOc1cc(Br)c(/C=C2/S/C(=N\c3ccccc3F)N(C3CCCCC3)C2=O)cc1OC.

What is the InChIKey of (5E)-5-[(2-bromo-4-butoxy-5-methoxyphenyl)methylidene]-3-cyclohexyl-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is SLXBGYZQIHUFAF-YAPKKPNFSA-N. The full InChI is InChI=1S/C27H30BrFN2O3S/c1-3-4-14-34-24-17-20(28)18(15-23(24)33-2)16-25-26(32)31(19-10-6-5-7-11-19)27(35-25)30-22-13-9-8-12-21(22)29/h8-9,12-13,15-17,19H,3-7,10-11,14H2,1-2H3/b25-16+,30-27-.

What are the key properties of (5E)-5-[(2-bromo-4-butoxy-5-methoxyphenyl)methylidene]-3-cyclohexyl-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one?

(5E)-5-[(2-bromo-4-butoxy-5-methoxyphenyl)methylidene]-3-cyclohexyl-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 561.52 g/mol, XLogP of 7.71, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(2-bromo-4-butoxy-5-methoxyphenyl)methylidene]-3-cyclohexyl-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 17387106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).