3-[5-[(Z)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-methylbenzoic acid

C28H26N2O4S — CID 126001559

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

3-[5-[(Z)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-methylbenzoic acid (PubChem CID 126001559) has the molecular formula C28H26N2O4S and a molecular weight of 486.59 g/mol. Its IUPAC name is 3-[5-[(Z)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-methylbenzoic acid.

Molecular Properties

• Compound Name: 3-[5-[(Z)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-methylbenzoic acid
• PubChem CID: 126001559
• Molecular Formula: C28H26N2O4S
• Molecular Weight: 486.59 g/mol
• Exact Mass: 486.16
• IUPAC Name: 3-[5-[(Z)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-methylbenzoic acid
• SMILES: Cc1ccc(C(=O)O)cc1-c1ccc(/C=C2\S/C(=N\c3ccccc3)N(C3CCCCC3)C2=O)o1
• InChI: InChI=1S/C28H26N2O4S/c1-18-12-13-19(27(32)33)16-23(18)24-15-14-22(34-24)17-25-26(31)30(21-10-6-3-7-11-21)28(35-25)29-20-8-4-2-5-9-20/h2,4-5,8-9,12-17,21H,3,6-7,10-11H2,1H3,(H,32,33)/b25-17-,29-28-
• InChIKey: IBXBHFKCKBDVRT-HZPABMAHSA-N
• XLogP: 6.89
• TPSA: 83.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.59
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_G(7)', '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 3-[5-[(Z)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-methylbenzoic acid?

The IUPAC name of 3-[5-[(Z)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-methylbenzoic acid (CID 126001559) is 3-[5-[(Z)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-methylbenzoic acid.

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

The canonical SMILES for 3-[5-[(Z)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1-c1ccc(/C=C2\S/C(=N\c3ccccc3)N(C3CCCCC3)C2=O)o1.

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

The InChIKey is IBXBHFKCKBDVRT-HZPABMAHSA-N. The full InChI is InChI=1S/C28H26N2O4S/c1-18-12-13-19(27(32)33)16-23(18)24-15-14-22(34-24)17-25-26(31)30(21-10-6-3-7-11-21)28(35-25)29-20-8-4-2-5-9-20/h2,4-5,8-9,12-17,21H,3,6-7,10-11H2,1H3,(H,32,33)/b25-17-,29-28-.

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

3-[5-[(Z)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-methylbenzoic acid has a molecular weight of 486.59 g/mol, XLogP of 6.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(Z)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-methylbenzoic acid is sourced from PubChem (CID 126001559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).