(5Z)-3-methyl-2-(4-morpholin-4-ylphenyl)imino-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one

C30H38N4O2S — CID 132682775

About (5Z)-3-methyl-2-(4-morpholin-4-ylphenyl)imino-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one

(5Z)-3-methyl-2-(4-morpholin-4-ylphenyl)imino-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 132682775) has the molecular formula C30H38N4O2S and a molecular weight of 518.73 g/mol. Its IUPAC name is (5Z)-3-methyl-2-(4-morpholin-4-ylphenyl)imino-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-methyl-2-(4-morpholin-4-ylphenyl)imino-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 132682775
• Molecular Formula: C30H38N4O2S
• Molecular Weight: 518.73 g/mol
• Exact Mass: 518.27
• IUPAC Name: (5Z)-3-methyl-2-(4-morpholin-4-ylphenyl)imino-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one
• SMILES: CC1CC(C)(C)N(C(C)C)c2ccc(/C=C3\S/C(=N/c4ccc(N5CCOCC5)cc4)N(C)C3=O)cc21
• InChI: InChI=1S/C30H38N4O2S/c1-20(2)34-26-12-7-22(17-25(26)21(3)19-30(34,4)5)18-27-28(35)32(6)29(37-27)31-23-8-10-24(11-9-23)33-13-15-36-16-14-33/h7-12,17-18,20-21H,13-16,19H2,1-6H3/b27-18-,31-29+
• InChIKey: AYRHVHREGPBNPX-XKWKWDCESA-N
• XLogP: 6.26
• TPSA: 48.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.73
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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)-3-methyl-2-(4-morpholin-4-ylphenyl)imino-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-methyl-2-(4-morpholin-4-ylphenyl)imino-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one (CID 132682775) is (5Z)-3-methyl-2-(4-morpholin-4-ylphenyl)imino-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-methyl-2-(4-morpholin-4-ylphenyl)imino-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-methyl-2-(4-morpholin-4-ylphenyl)imino-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one is CC1CC(C)(C)N(C(C)C)c2ccc(/C=C3\S/C(=N/c4ccc(N5CCOCC5)cc4)N(C)C3=O)cc21.

What is the InChIKey of (5Z)-3-methyl-2-(4-morpholin-4-ylphenyl)imino-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one?

The InChIKey is AYRHVHREGPBNPX-XKWKWDCESA-N. The full InChI is InChI=1S/C30H38N4O2S/c1-20(2)34-26-12-7-22(17-25(26)21(3)19-30(34,4)5)18-27-28(35)32(6)29(37-27)31-23-8-10-24(11-9-23)33-13-15-36-16-14-33/h7-12,17-18,20-21H,13-16,19H2,1-6H3/b27-18-,31-29+.

What are the key properties of (5Z)-3-methyl-2-(4-morpholin-4-ylphenyl)imino-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one?

(5Z)-3-methyl-2-(4-morpholin-4-ylphenyl)imino-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 518.73 g/mol, XLogP of 6.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-methyl-2-(4-morpholin-4-ylphenyl)imino-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 132682775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).