3-cyclopentyl-5-[[2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one

C31H33N5O4S — CID 4142550

About 3-cyclopentyl-5-[[2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one

3-cyclopentyl-5-[[2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 4142550) has the molecular formula C31H33N5O4S and a molecular weight of 571.70 g/mol. Its IUPAC name is 3-cyclopentyl-5-[[2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-cyclopentyl-5-[[2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 4142550
• Molecular Formula: C31H33N5O4S
• Molecular Weight: 571.70 g/mol
• Exact Mass: 571.23
• IUPAC Name: 3-cyclopentyl-5-[[2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: Cc1cc(C=C2S/C(=N\c3ccccc3)N(C3CCCC3)C2=O)c(C)n1-c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C31H33N5O4S/c1-21-18-23(22(2)34(21)26-12-13-27(28(20-26)36(38)39)33-14-16-40-17-15-33)19-29-30(37)35(25-10-6-7-11-25)31(41-29)32-24-8-4-3-5-9-24/h3-5,8-9,12-13,18-20,25H,6-7,10-11,14-17H2,1-2H3/b29-19?,32-31-
• InChIKey: KJVUMYJFHOGSDX-SMVZRNHDSA-N
• XLogP: 6.39
• TPSA: 93.21 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.70
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-5-[[2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of 3-cyclopentyl-5-[[2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one (CID 4142550) is 3-cyclopentyl-5-[[2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-cyclopentyl-5-[[2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

The canonical SMILES for 3-cyclopentyl-5-[[2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one is Cc1cc(C=C2S/C(=N\c3ccccc3)N(C3CCCC3)C2=O)c(C)n1-c1ccc(N2CCOCC2)c([N+](=O)[O-])c1.

What is the InChIKey of 3-cyclopentyl-5-[[2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

The InChIKey is KJVUMYJFHOGSDX-SMVZRNHDSA-N. The full InChI is InChI=1S/C31H33N5O4S/c1-21-18-23(22(2)34(21)26-12-13-27(28(20-26)36(38)39)33-14-16-40-17-15-33)19-29-30(37)35(25-10-6-7-11-25)31(41-29)32-24-8-4-3-5-9-24/h3-5,8-9,12-13,18-20,25H,6-7,10-11,14-17H2,1-2H3/b29-19?,32-31-.

What are the key properties of 3-cyclopentyl-5-[[2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

3-cyclopentyl-5-[[2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 571.70 g/mol, XLogP of 6.39, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopentyl-5-[[2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 4142550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).