(5Z)-3-ethyl-2-(4-morpholin-4-ylphenyl)imino-5-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one

C30H38N4O2S — CID 99885957

About (5Z)-3-ethyl-2-(4-morpholin-4-ylphenyl)imino-5-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one

(5Z)-3-ethyl-2-(4-morpholin-4-ylphenyl)imino-5-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 99885957) has the molecular formula C30H38N4O2S and a molecular weight of 518.73 g/mol. Its IUPAC name is (5Z)-3-ethyl-2-(4-morpholin-4-ylphenyl)imino-5-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-ethyl-2-(4-morpholin-4-ylphenyl)imino-5-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 99885957
• Molecular Formula: C30H38N4O2S
• Molecular Weight: 518.73 g/mol
• Exact Mass: 518.27
• IUPAC Name: (5Z)-3-ethyl-2-(4-morpholin-4-ylphenyl)imino-5-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)/C(=C/c2cc3c(cc2C)N(C)C(C)(C)C[C@@H]3C)S/C1=N/c1ccc(N2CCOCC2)cc1
• InChI: InChI=1S/C30H38N4O2S/c1-7-34-28(35)27(18-22-17-25-21(3)19-30(4,5)32(6)26(25)16-20(22)2)37-29(34)31-23-8-10-24(11-9-23)33-12-14-36-15-13-33/h8-11,16-18,21H,7,12-15,19H2,1-6H3/b27-18-,31-29+/t21-/m0/s1
• InChIKey: BSWHVCJZTOXAHU-MHEOMTLHSA-N
• XLogP: 6.18
• 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	6.18
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-ethyl-2-(4-morpholin-4-ylphenyl)imino-5-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-ethyl-2-(4-morpholin-4-ylphenyl)imino-5-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one (CID 99885957) is (5Z)-3-ethyl-2-(4-morpholin-4-ylphenyl)imino-5-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-ethyl-2-(4-morpholin-4-ylphenyl)imino-5-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-ethyl-2-(4-morpholin-4-ylphenyl)imino-5-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C/c2cc3c(cc2C)N(C)C(C)(C)C[C@@H]3C)S/C1=N/c1ccc(N2CCOCC2)cc1.

What is the InChIKey of (5Z)-3-ethyl-2-(4-morpholin-4-ylphenyl)imino-5-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one?

The InChIKey is BSWHVCJZTOXAHU-MHEOMTLHSA-N. The full InChI is InChI=1S/C30H38N4O2S/c1-7-34-28(35)27(18-22-17-25-21(3)19-30(4,5)32(6)26(25)16-20(22)2)37-29(34)31-23-8-10-24(11-9-23)33-12-14-36-15-13-33/h8-11,16-18,21H,7,12-15,19H2,1-6H3/b27-18-,31-29+/t21-/m0/s1.

What are the key properties of (5Z)-3-ethyl-2-(4-morpholin-4-ylphenyl)imino-5-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one?

(5Z)-3-ethyl-2-(4-morpholin-4-ylphenyl)imino-5-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 518.73 g/mol, XLogP of 6.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-ethyl-2-(4-morpholin-4-ylphenyl)imino-5-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 99885957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).