4-[[4-[(Z)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid

C30H28N2O4S — CID 21212556

About 4-[[4-[(Z)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid

4-[[4-[(Z)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid (PubChem CID 21212556) has the molecular formula C30H28N2O4S and a molecular weight of 512.63 g/mol. Its IUPAC name is 4-[[4-[(Z)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-[(Z)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
• PubChem CID: 21212556
• Molecular Formula: C30H28N2O4S
• Molecular Weight: 512.63 g/mol
• Exact Mass: 512.18
• IUPAC Name: 4-[[4-[(Z)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
• SMILES: O=C(O)c1ccc(COc2ccc(/C=C3\S/C(=N\c4ccccc4)N(C4CCCCC4)C3=O)cc2)cc1
• InChI: InChI=1S/C30H28N2O4S/c33-28-27(37-30(31-24-7-3-1-4-8-24)32(28)25-9-5-2-6-10-25)19-21-13-17-26(18-14-21)36-20-22-11-15-23(16-12-22)29(34)35/h1,3-4,7-8,11-19,25H,2,5-6,9-10,20H2,(H,34,35)/b27-19-,31-30-
• InChIKey: BSVOXJYPKYMRJI-UQLAIIKNSA-N
• XLogP: 6.90
• TPSA: 79.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.63
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 4-[[4-[(Z)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[4-[(Z)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid (CID 21212556) is 4-[[4-[(Z)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid.

What is the SMILES notation for 4-[[4-[(Z)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid?

The canonical SMILES for 4-[[4-[(Z)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid is O=C(O)c1ccc(COc2ccc(/C=C3\S/C(=N\c4ccccc4)N(C4CCCCC4)C3=O)cc2)cc1.

What is the InChIKey of 4-[[4-[(Z)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid?

The InChIKey is BSVOXJYPKYMRJI-UQLAIIKNSA-N. The full InChI is InChI=1S/C30H28N2O4S/c33-28-27(37-30(31-24-7-3-1-4-8-24)32(28)25-9-5-2-6-10-25)19-21-13-17-26(18-14-21)36-20-22-11-15-23(16-12-22)29(34)35/h1,3-4,7-8,11-19,25H,2,5-6,9-10,20H2,(H,34,35)/b27-19-,31-30-.

What are the key properties of 4-[[4-[(Z)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid?

4-[[4-[(Z)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid has a molecular weight of 512.63 g/mol, XLogP of 6.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(Z)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 21212556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).