5-[[2,5-dimethyl-1-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]pyrrol-3-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione

C24H22N4O5S — CID 2925588

About 5-[[2,5-dimethyl-1-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]pyrrol-3-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione

5-[[2,5-dimethyl-1-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]pyrrol-3-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione (PubChem CID 2925588) has the molecular formula C24H22N4O5S and a molecular weight of 478.53 g/mol. Its IUPAC name is 5-[[2,5-dimethyl-1-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]pyrrol-3-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[2,5-dimethyl-1-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]pyrrol-3-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
• PubChem CID: 2925588
• Molecular Formula: C24H22N4O5S
• Molecular Weight: 478.53 g/mol
• Exact Mass: 478.13
• IUPAC Name: 5-[[2,5-dimethyl-1-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]pyrrol-3-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
• SMILES: Cc1cc(C=C2SC(=O)N(C(C)C)C2=O)c(C)n1-c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1
• InChI: InChI=1S/C24H22N4O5S/c1-14(2)26-23(29)21(34-24(26)30)12-17-11-15(3)27(16(17)4)18-5-8-20(9-6-18)33-22-10-7-19(13-25-22)28(31)32/h5-14H,1-4H3
• InChIKey: AJSMDTDFLTXPAY-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 107.57 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.53
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[2,5-dimethyl-1-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]pyrrol-3-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[2,5-dimethyl-1-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]pyrrol-3-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione (CID 2925588) is 5-[[2,5-dimethyl-1-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]pyrrol-3-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[[2,5-dimethyl-1-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]pyrrol-3-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[[2,5-dimethyl-1-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]pyrrol-3-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione is Cc1cc(C=C2SC(=O)N(C(C)C)C2=O)c(C)n1-c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1.

What is the InChIKey of 5-[[2,5-dimethyl-1-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]pyrrol-3-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?

The InChIKey is AJSMDTDFLTXPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O5S/c1-14(2)26-23(29)21(34-24(26)30)12-17-11-15(3)27(16(17)4)18-5-8-20(9-6-18)33-22-10-7-19(13-25-22)28(31)32/h5-14H,1-4H3.

What are the key properties of 5-[[2,5-dimethyl-1-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]pyrrol-3-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?

5-[[2,5-dimethyl-1-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]pyrrol-3-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione has a molecular weight of 478.53 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2,5-dimethyl-1-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]pyrrol-3-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 2925588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).