(5E)-3-(4-butylphenyl)-2-(4-butylphenyl)imino-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-thiazolidin-4-one

C30H32N2O2S — CID 18880393

About (5E)-3-(4-butylphenyl)-2-(4-butylphenyl)imino-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-thiazolidin-4-one

(5E)-3-(4-butylphenyl)-2-(4-butylphenyl)imino-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-thiazolidin-4-one (PubChem CID 18880393) has the molecular formula C30H32N2O2S and a molecular weight of 484.67 g/mol. Its IUPAC name is (5E)-3-(4-butylphenyl)-2-(4-butylphenyl)imino-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(4-butylphenyl)-2-(4-butylphenyl)imino-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-thiazolidin-4-one
• PubChem CID: 18880393
• Molecular Formula: C30H32N2O2S
• Molecular Weight: 484.67 g/mol
• Exact Mass: 484.22
• IUPAC Name: (5E)-3-(4-butylphenyl)-2-(4-butylphenyl)imino-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-thiazolidin-4-one
• SMILES: CCCCc1ccc(/N=C2\S/C(=C/C=C/c3ccco3)C(=O)N2c2ccc(CCCC)cc2)cc1
• InChI: InChI=1S/C30H32N2O2S/c1-3-5-9-23-14-18-25(19-15-23)31-30-32(26-20-16-24(17-21-26)10-6-4-2)29(33)28(35-30)13-7-11-27-12-8-22-34-27/h7-8,11-22H,3-6,9-10H2,1-2H3/b11-7+,28-13+,31-30-
• InChIKey: ROCOHNQLMQGHBF-VJZHVXAOSA-N
• XLogP: 8.33
• TPSA: 45.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.67
LogP ≤ 5	8.33
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 (5E)-3-(4-butylphenyl)-2-(4-butylphenyl)imino-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-(4-butylphenyl)-2-(4-butylphenyl)imino-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-thiazolidin-4-one (CID 18880393) is (5E)-3-(4-butylphenyl)-2-(4-butylphenyl)imino-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-(4-butylphenyl)-2-(4-butylphenyl)imino-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-(4-butylphenyl)-2-(4-butylphenyl)imino-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-thiazolidin-4-one is CCCCc1ccc(/N=C2\S/C(=C/C=C/c3ccco3)C(=O)N2c2ccc(CCCC)cc2)cc1.

What is the InChIKey of (5E)-3-(4-butylphenyl)-2-(4-butylphenyl)imino-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-thiazolidin-4-one?

The InChIKey is ROCOHNQLMQGHBF-VJZHVXAOSA-N. The full InChI is InChI=1S/C30H32N2O2S/c1-3-5-9-23-14-18-25(19-15-23)31-30-32(26-20-16-24(17-21-26)10-6-4-2)29(33)28(35-30)13-7-11-27-12-8-22-34-27/h7-8,11-22H,3-6,9-10H2,1-2H3/b11-7+,28-13+,31-30-.

What are the key properties of (5E)-3-(4-butylphenyl)-2-(4-butylphenyl)imino-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-thiazolidin-4-one?

(5E)-3-(4-butylphenyl)-2-(4-butylphenyl)imino-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-thiazolidin-4-one has a molecular weight of 484.67 g/mol, XLogP of 8.33, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(4-butylphenyl)-2-(4-butylphenyl)imino-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 18880393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).