(5Z)-3-butan-2-yl-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione

C24H34N2O3S — CID 50863823

About (5Z)-3-butan-2-yl-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-butan-2-yl-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 50863823) has the molecular formula C24H34N2O3S and a molecular weight of 430.61 g/mol. Its IUPAC name is (5Z)-3-butan-2-yl-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-butan-2-yl-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 50863823
• Molecular Formula: C24H34N2O3S
• Molecular Weight: 430.61 g/mol
• Exact Mass: 430.23
• IUPAC Name: (5Z)-3-butan-2-yl-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CCCN1c2cc(OC)c(/C=C3\SC(=O)N(C(C)CC)C3=O)cc2C(C)CC1(C)C
• InChI: InChI=1S/C24H34N2O3S/c1-8-10-25-19-13-20(29-7)17(11-18(19)15(3)14-24(25,5)6)12-21-22(27)26(16(4)9-2)23(28)30-21/h11-13,15-16H,8-10,14H2,1-7H3/b21-12-
• InChIKey: XHRINCUTBWCQJR-MTJSOVHGSA-N
• XLogP: 6.03
• TPSA: 49.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.61
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-butan-2-yl-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-butan-2-yl-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 50863823) is (5Z)-3-butan-2-yl-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-3-butan-2-yl-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-3-butan-2-yl-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione is CCCN1c2cc(OC)c(/C=C3\SC(=O)N(C(C)CC)C3=O)cc2C(C)CC1(C)C.

What is the InChIKey of (5Z)-3-butan-2-yl-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is XHRINCUTBWCQJR-MTJSOVHGSA-N. The full InChI is InChI=1S/C24H34N2O3S/c1-8-10-25-19-13-20(29-7)17(11-18(19)15(3)14-24(25,5)6)12-21-22(27)26(16(4)9-2)23(28)30-21/h11-13,15-16H,8-10,14H2,1-7H3/b21-12-.

What are the key properties of (5Z)-3-butan-2-yl-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione?

(5Z)-3-butan-2-yl-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 430.61 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-butan-2-yl-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 50863823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).