(5E)-3-cyclohexyl-2-(4-ethylphenyl)imino-5-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one

C29H29N3O4S — CID 126156441

About (5E)-3-cyclohexyl-2-(4-ethylphenyl)imino-5-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one

(5E)-3-cyclohexyl-2-(4-ethylphenyl)imino-5-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 126156441) has the molecular formula C29H29N3O4S and a molecular weight of 515.64 g/mol. Its IUPAC name is (5E)-3-cyclohexyl-2-(4-ethylphenyl)imino-5-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-cyclohexyl-2-(4-ethylphenyl)imino-5-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 126156441
• Molecular Formula: C29H29N3O4S
• Molecular Weight: 515.64 g/mol
• Exact Mass: 515.19
• IUPAC Name: (5E)-3-cyclohexyl-2-(4-ethylphenyl)imino-5-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: CCc1ccc(/N=C2\S/C(=C/c3ccc(-c4cccc([N+](=O)[O-])c4C)o3)C(=O)N2C2CCCCC2)cc1
• InChI: InChI=1S/C29H29N3O4S/c1-3-20-12-14-21(15-13-20)30-29-31(22-8-5-4-6-9-22)28(33)27(37-29)18-23-16-17-26(36-23)24-10-7-11-25(19(24)2)32(34)35/h7,10-18,22H,3-6,8-9H2,1-2H3/b27-18+,30-29-
• InChIKey: AOXTXOKNVOQFPC-DRSSFZSDSA-N
• XLogP: 7.66
• TPSA: 88.95 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.64
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-3-cyclohexyl-2-(4-ethylphenyl)imino-5-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-cyclohexyl-2-(4-ethylphenyl)imino-5-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one (CID 126156441) is (5E)-3-cyclohexyl-2-(4-ethylphenyl)imino-5-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-cyclohexyl-2-(4-ethylphenyl)imino-5-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-cyclohexyl-2-(4-ethylphenyl)imino-5-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one is CCc1ccc(/N=C2\S/C(=C/c3ccc(-c4cccc([N+](=O)[O-])c4C)o3)C(=O)N2C2CCCCC2)cc1.

What is the InChIKey of (5E)-3-cyclohexyl-2-(4-ethylphenyl)imino-5-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one?

The InChIKey is AOXTXOKNVOQFPC-DRSSFZSDSA-N. The full InChI is InChI=1S/C29H29N3O4S/c1-3-20-12-14-21(15-13-20)30-29-31(22-8-5-4-6-9-22)28(33)27(37-29)18-23-16-17-26(36-23)24-10-7-11-25(19(24)2)32(34)35/h7,10-18,22H,3-6,8-9H2,1-2H3/b27-18+,30-29-.

What are the key properties of (5E)-3-cyclohexyl-2-(4-ethylphenyl)imino-5-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one?

(5E)-3-cyclohexyl-2-(4-ethylphenyl)imino-5-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 515.64 g/mol, XLogP of 7.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-cyclohexyl-2-(4-ethylphenyl)imino-5-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 126156441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).