ethyl 2-[3-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate

C28H35N3O3S — CID 3917280

About ethyl 2-[3-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate

ethyl 2-[3-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate (PubChem CID 3917280) has the molecular formula C28H35N3O3S and a molecular weight of 493.67 g/mol. Its IUPAC name is ethyl 2-[3-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[3-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate
• PubChem CID: 3917280
• Molecular Formula: C28H35N3O3S
• Molecular Weight: 493.67 g/mol
• Exact Mass: 493.24
• IUPAC Name: ethyl 2-[3-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate
• SMILES: CCOC(=O)Cn1cc(C=C2S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)c2ccccc21
• InChI: InChI=1S/C28H35N3O3S/c1-2-34-26(32)19-30-18-20(23-15-9-10-16-24(23)30)17-25-27(33)31(22-13-7-4-8-14-22)28(35-25)29-21-11-5-3-6-12-21/h9-10,15-18,21-22H,2-8,11-14,19H2,1H3/b25-17?,29-28-
• InChIKey: BEEZLMYSOITFGQ-FPGMDTKZSA-N
• XLogP: 6.14
• TPSA: 63.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.67
LogP ≤ 5	6.14
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'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate?

The IUPAC name of ethyl 2-[3-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate (CID 3917280) is ethyl 2-[3-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate.

What is the SMILES notation for ethyl 2-[3-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate?

The canonical SMILES for ethyl 2-[3-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate is CCOC(=O)Cn1cc(C=C2S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)c2ccccc21.

What is the InChIKey of ethyl 2-[3-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate?

The InChIKey is BEEZLMYSOITFGQ-FPGMDTKZSA-N. The full InChI is InChI=1S/C28H35N3O3S/c1-2-34-26(32)19-30-18-20(23-15-9-10-16-24(23)30)17-25-27(33)31(22-13-7-4-8-14-22)28(35-25)29-21-11-5-3-6-12-21/h9-10,15-18,21-22H,2-8,11-14,19H2,1H3/b25-17?,29-28-.

What are the key properties of ethyl 2-[3-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate?

ethyl 2-[3-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate has a molecular weight of 493.67 g/mol, XLogP of 6.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate is sourced from PubChem (CID 3917280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).