(5Z)-3-[(3-nitrophenyl)methyl]-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione

C26H29N3O4S — CID 132944617

About (5Z)-3-[(3-nitrophenyl)methyl]-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-[(3-nitrophenyl)methyl]-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 132944617) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is (5Z)-3-[(3-nitrophenyl)methyl]-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-[(3-nitrophenyl)methyl]-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 132944617
• Molecular Formula: C26H29N3O4S
• Molecular Weight: 479.60 g/mol
• Exact Mass: 479.19
• IUPAC Name: (5Z)-3-[(3-nitrophenyl)methyl]-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CC1CC(C)(C)N(C(C)C)c2ccc(/C=C3\SC(=O)N(Cc4cccc([N+](=O)[O-])c4)C3=O)cc21
• InChI: InChI=1S/C26H29N3O4S/c1-16(2)28-22-10-9-18(12-21(22)17(3)14-26(28,4)5)13-23-24(30)27(25(31)34-23)15-19-7-6-8-20(11-19)29(32)33/h6-13,16-17H,14-15H2,1-5H3/b23-13-
• InChIKey: URAVHGFCJHBNOL-QRVIBDJDSA-N
• XLogP: 6.33
• TPSA: 83.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.60
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', '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 (5Z)-3-[(3-nitrophenyl)methyl]-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-[(3-nitrophenyl)methyl]-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 132944617) is (5Z)-3-[(3-nitrophenyl)methyl]-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-3-[(3-nitrophenyl)methyl]-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-3-[(3-nitrophenyl)methyl]-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione is CC1CC(C)(C)N(C(C)C)c2ccc(/C=C3\SC(=O)N(Cc4cccc([N+](=O)[O-])c4)C3=O)cc21.

What is the InChIKey of (5Z)-3-[(3-nitrophenyl)methyl]-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is URAVHGFCJHBNOL-QRVIBDJDSA-N. The full InChI is InChI=1S/C26H29N3O4S/c1-16(2)28-22-10-9-18(12-21(22)17(3)14-26(28,4)5)13-23-24(30)27(25(31)34-23)15-19-7-6-8-20(11-19)29(32)33/h6-13,16-17H,14-15H2,1-5H3/b23-13-.

What are the key properties of (5Z)-3-[(3-nitrophenyl)methyl]-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione?

(5Z)-3-[(3-nitrophenyl)methyl]-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 479.60 g/mol, XLogP of 6.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[(3-nitrophenyl)methyl]-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 132944617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).