(5Z)-2-(4-ethylphenyl)imino-5-[[(4S)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one

C26H31N3OS — CID 136831774

About (5Z)-2-(4-ethylphenyl)imino-5-[[(4S)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(4-ethylphenyl)imino-5-[[(4S)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 136831774) has the molecular formula C26H31N3OS and a molecular weight of 433.62 g/mol. Its IUPAC name is (5Z)-2-(4-ethylphenyl)imino-5-[[(4S)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(4-ethylphenyl)imino-5-[[(4S)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 136831774
• Molecular Formula: C26H31N3OS
• Molecular Weight: 433.62 g/mol
• Exact Mass: 433.22
• IUPAC Name: (5Z)-2-(4-ethylphenyl)imino-5-[[(4S)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: CCc1ccc(/N=C2\NC(=O)/C(=C/c3ccc4c(c3)[C@@H](C)CC(C)(C)N4CC)S2)cc1
• InChI: InChI=1S/C26H31N3OS/c1-6-18-8-11-20(12-9-18)27-25-28-24(30)23(31-25)15-19-10-13-22-21(14-19)17(3)16-26(4,5)29(22)7-2/h8-15,17H,6-7,16H2,1-5H3,(H,27,28,30)/b23-15-/t17-/m0/s1
• InChIKey: OOMJDTRSJDUXQB-XYLCRUHJSA-N
• XLogP: 6.25
• TPSA: 44.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.62
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
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)-2-(4-ethylphenyl)imino-5-[[(4S)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(4-ethylphenyl)imino-5-[[(4S)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one (CID 136831774) is (5Z)-2-(4-ethylphenyl)imino-5-[[(4S)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-2-(4-ethylphenyl)imino-5-[[(4S)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-2-(4-ethylphenyl)imino-5-[[(4S)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one is CCc1ccc(/N=C2\NC(=O)/C(=C/c3ccc4c(c3)[C@@H](C)CC(C)(C)N4CC)S2)cc1.

What is the InChIKey of (5Z)-2-(4-ethylphenyl)imino-5-[[(4S)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one?

The InChIKey is OOMJDTRSJDUXQB-XYLCRUHJSA-N. The full InChI is InChI=1S/C26H31N3OS/c1-6-18-8-11-20(12-9-18)27-25-28-24(30)23(31-25)15-19-10-13-22-21(14-19)17(3)16-26(4,5)29(22)7-2/h8-15,17H,6-7,16H2,1-5H3,(H,27,28,30)/b23-15-/t17-/m0/s1.

What are the key properties of (5Z)-2-(4-ethylphenyl)imino-5-[[(4S)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one?

(5Z)-2-(4-ethylphenyl)imino-5-[[(4S)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 433.62 g/mol, XLogP of 6.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(4-ethylphenyl)imino-5-[[(4S)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 136831774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).