(5Z)-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-3-ethyl-2-phenylimino-1,3-thiazolidin-4-one

C25H28ClN3OS — CID 125043358

About (5Z)-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-3-ethyl-2-phenylimino-1,3-thiazolidin-4-one

(5Z)-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-3-ethyl-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 125043358) has the molecular formula C25H28ClN3OS and a molecular weight of 454.04 g/mol. Its IUPAC name is (5Z)-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-3-ethyl-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-3-ethyl-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 125043358
• Molecular Formula: C25H28ClN3OS
• Molecular Weight: 454.04 g/mol
• Exact Mass: 453.16
• IUPAC Name: (5Z)-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-3-ethyl-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)/C(=C/c2cc3c(cc2Cl)N(C)C(C)(C)C[C@H]3C)S/C1=N/c1ccccc1
• InChI: InChI=1S/C25H28ClN3OS/c1-6-29-23(30)22(31-24(29)27-18-10-8-7-9-11-18)13-17-12-19-16(2)15-25(3,4)28(5)21(19)14-20(17)26/h7-14,16H,6,15H2,1-5H3/b22-13-,27-24+/t16-/m1/s1
• InChIKey: JTHCOAVSFVINFJ-IVKCUQSDSA-N
• XLogP: 6.69
• TPSA: 35.91 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.04
LogP ≤ 5	6.69
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 (5Z)-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-3-ethyl-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-3-ethyl-2-phenylimino-1,3-thiazolidin-4-one (CID 125043358) is (5Z)-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-3-ethyl-2-phenylimino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-3-ethyl-2-phenylimino-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C/c2cc3c(cc2Cl)N(C)C(C)(C)C[C@H]3C)S/C1=N/c1ccccc1.

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

The InChIKey is JTHCOAVSFVINFJ-IVKCUQSDSA-N. The full InChI is InChI=1S/C25H28ClN3OS/c1-6-29-23(30)22(31-24(29)27-18-10-8-7-9-11-18)13-17-12-19-16(2)15-25(3,4)28(5)21(19)14-20(17)26/h7-14,16H,6,15H2,1-5H3/b22-13-,27-24+/t16-/m1/s1.

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

(5Z)-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-3-ethyl-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 454.04 g/mol, XLogP of 6.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-3-ethyl-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 125043358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).