2-[(4-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-5-[(4-chlorophenyl)methyl]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one

C27H28ClN3O4S — CID 3466817

About 2-[(4-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-5-[(4-chlorophenyl)methyl]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one

2-[(4-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-5-[(4-chlorophenyl)methyl]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one (PubChem CID 3466817) has the molecular formula C27H28ClN3O4S and a molecular weight of 526.06 g/mol. Its IUPAC name is 2-[(4-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-5-[(4-chlorophenyl)methyl]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-[(4-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-5-[(4-chlorophenyl)methyl]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one
• PubChem CID: 3466817
• Molecular Formula: C27H28ClN3O4S
• Molecular Weight: 526.06 g/mol
• Exact Mass: 525.15
• IUPAC Name: 2-[(4-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-5-[(4-chlorophenyl)methyl]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one
• SMILES: CCCCOc1ccc(C=NN=C2SC(Cc3ccc(Cl)cc3)C(=O)N2Cc2ccco2)cc1OC
• InChI: InChI=1S/C27H28ClN3O4S/c1-3-4-13-35-23-12-9-20(15-24(23)33-2)17-29-30-27-31(18-22-6-5-14-34-22)26(32)25(36-27)16-19-7-10-21(28)11-8-19/h5-12,14-15,17,25H,3-4,13,16,18H2,1-2H3
• InChIKey: MYOLMLGSBPXGGJ-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 76.63 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.06
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-[(4-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-5-[(4-chlorophenyl)methyl]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one?

The IUPAC name of 2-[(4-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-5-[(4-chlorophenyl)methyl]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one (CID 3466817) is 2-[(4-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-5-[(4-chlorophenyl)methyl]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one.

What is the SMILES notation for 2-[(4-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-5-[(4-chlorophenyl)methyl]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one?

The canonical SMILES for 2-[(4-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-5-[(4-chlorophenyl)methyl]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one is CCCCOc1ccc(C=NN=C2SC(Cc3ccc(Cl)cc3)C(=O)N2Cc2ccco2)cc1OC.

What is the InChIKey of 2-[(4-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-5-[(4-chlorophenyl)methyl]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one?

The InChIKey is MYOLMLGSBPXGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O4S/c1-3-4-13-35-23-12-9-20(15-24(23)33-2)17-29-30-27-31(18-22-6-5-14-34-22)26(32)25(36-27)16-19-7-10-21(28)11-8-19/h5-12,14-15,17,25H,3-4,13,16,18H2,1-2H3.

What are the key properties of 2-[(4-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-5-[(4-chlorophenyl)methyl]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one?

2-[(4-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-5-[(4-chlorophenyl)methyl]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one has a molecular weight of 526.06 g/mol, XLogP of 6.20, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-5-[(4-chlorophenyl)methyl]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 3466817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).