(5E)-5-[(7-chloro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-3-ethyl-2-phenylimino-1,3-thiazolidin-4-one

C27H32ClN3OS — CID 50863184

About (5E)-5-[(7-chloro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-3-ethyl-2-phenylimino-1,3-thiazolidin-4-one

(5E)-5-[(7-chloro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-3-ethyl-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 50863184) has the molecular formula C27H32ClN3OS and a molecular weight of 482.09 g/mol. Its IUPAC name is (5E)-5-[(7-chloro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-3-ethyl-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(7-chloro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-3-ethyl-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 50863184
• Molecular Formula: C27H32ClN3OS
• Molecular Weight: 482.09 g/mol
• Exact Mass: 481.20
• IUPAC Name: (5E)-5-[(7-chloro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-3-ethyl-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: CCCN1c2cc(Cl)c(/C=C3/S/C(=N\c4ccccc4)N(CC)C3=O)cc2C(C)CC1(C)C
• InChI: InChI=1S/C27H32ClN3OS/c1-6-13-31-23-16-22(28)19(14-21(23)18(3)17-27(31,4)5)15-24-25(32)30(7-2)26(33-24)29-20-11-9-8-10-12-20/h8-12,14-16,18H,6-7,13,17H2,1-5H3/b24-15+,29-26-
• InChIKey: VTMAYIKQHOIEMM-MBSDTRKCSA-N
• XLogP: 7.47
• TPSA: 35.91 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.09
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(7-chloro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-3-ethyl-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(7-chloro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-3-ethyl-2-phenylimino-1,3-thiazolidin-4-one (CID 50863184) is (5E)-5-[(7-chloro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-3-ethyl-2-phenylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[(7-chloro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-3-ethyl-2-phenylimino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[(7-chloro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-3-ethyl-2-phenylimino-1,3-thiazolidin-4-one is CCCN1c2cc(Cl)c(/C=C3/S/C(=N\c4ccccc4)N(CC)C3=O)cc2C(C)CC1(C)C.

What is the InChIKey of (5E)-5-[(7-chloro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-3-ethyl-2-phenylimino-1,3-thiazolidin-4-one?

The InChIKey is VTMAYIKQHOIEMM-MBSDTRKCSA-N. The full InChI is InChI=1S/C27H32ClN3OS/c1-6-13-31-23-16-22(28)19(14-21(23)18(3)17-27(31,4)5)15-24-25(32)30(7-2)26(33-24)29-20-11-9-8-10-12-20/h8-12,14-16,18H,6-7,13,17H2,1-5H3/b24-15+,29-26-.

What are the key properties of (5E)-5-[(7-chloro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-3-ethyl-2-phenylimino-1,3-thiazolidin-4-one?

(5E)-5-[(7-chloro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-3-ethyl-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 482.09 g/mol, XLogP of 7.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(7-chloro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-3-ethyl-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 50863184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).