2-[2-chloro-4-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide

C31H35ClFN3O4S — CID 3893063

About 2-[2-chloro-4-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide

2-[2-chloro-4-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide (PubChem CID 3893063) has the molecular formula C31H35ClFN3O4S and a molecular weight of 600.16 g/mol. Its IUPAC name is 2-[2-chloro-4-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-chloro-4-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
• PubChem CID: 3893063
• Molecular Formula: C31H35ClFN3O4S
• Molecular Weight: 600.16 g/mol
• Exact Mass: 599.20
• IUPAC Name: 2-[2-chloro-4-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
• SMILES: COc1cc(C=C2S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)cc(Cl)c1OCC(=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C31H35ClFN3O4S/c1-39-26-17-20(16-25(32)29(26)40-19-28(37)34-23-14-12-21(33)13-15-23)18-27-30(38)36(24-10-6-3-7-11-24)31(41-27)35-22-8-4-2-5-9-22/h12-18,22,24H,2-11,19H2,1H3,(H,34,37)/b27-18?,35-31-
• InChIKey: QSBASCKQGWWQNX-DINGEMSNSA-N
• XLogP: 7.44
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.16
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	1
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'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[2-chloro-4-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide (CID 3893063) is 2-[2-chloro-4-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide.

What is the SMILES notation for 2-[2-chloro-4-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide?

The canonical SMILES for 2-[2-chloro-4-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide is COc1cc(C=C2S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)cc(Cl)c1OCC(=O)Nc1ccc(F)cc1.

What is the InChIKey of 2-[2-chloro-4-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide?

The InChIKey is QSBASCKQGWWQNX-DINGEMSNSA-N. The full InChI is InChI=1S/C31H35ClFN3O4S/c1-39-26-17-20(16-25(32)29(26)40-19-28(37)34-23-14-12-21(33)13-15-23)18-27-30(38)36(24-10-6-3-7-11-24)31(41-27)35-22-8-4-2-5-9-22/h12-18,22,24H,2-11,19H2,1H3,(H,34,37)/b27-18?,35-31-.

What are the key properties of 2-[2-chloro-4-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide?

2-[2-chloro-4-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide has a molecular weight of 600.16 g/mol, XLogP of 7.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-4-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 3893063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).