3-[2-[(Z)-(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid

C27H31N3O3S — CID 126102647

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

3-[2-[(Z)-(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid (PubChem CID 126102647) has the molecular formula C27H31N3O3S and a molecular weight of 477.63 g/mol. Its IUPAC name is 3-[2-[(Z)-(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[2-[(Z)-(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid
• PubChem CID: 126102647
• Molecular Formula: C27H31N3O3S
• Molecular Weight: 477.63 g/mol
• Exact Mass: 477.21
• IUPAC Name: 3-[2-[(Z)-(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid
• SMILES: O=C(O)c1cccc(-n2cccc2/C=C2\S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)c1
• InChI: InChI=1S/C27H31N3O3S/c31-25-24(18-23-15-8-16-29(23)22-14-7-9-19(17-22)26(32)33)34-27(28-20-10-3-1-4-11-20)30(25)21-12-5-2-6-13-21/h7-9,14-18,20-21H,1-6,10-13H2,(H,32,33)/b24-18-,28-27-
• InChIKey: JLNGFNFADCFOTB-BRHJTBNZSA-N
• XLogP: 6.11
• TPSA: 74.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.63
LogP ≤ 5	6.11
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 3-[2-[(Z)-(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid?

The IUPAC name of 3-[2-[(Z)-(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid (CID 126102647) is 3-[2-[(Z)-(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid.

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

The canonical SMILES for 3-[2-[(Z)-(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid is O=C(O)c1cccc(-n2cccc2/C=C2\S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)c1.

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

The InChIKey is JLNGFNFADCFOTB-BRHJTBNZSA-N. The full InChI is InChI=1S/C27H31N3O3S/c31-25-24(18-23-15-8-16-29(23)22-14-7-9-19(17-22)26(32)33)34-27(28-20-10-3-1-4-11-20)30(25)21-12-5-2-6-13-21/h7-9,14-18,20-21H,1-6,10-13H2,(H,32,33)/b24-18-,28-27-.

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

3-[2-[(Z)-(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid has a molecular weight of 477.63 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(Z)-(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 126102647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).