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

C28H33ClN4O2S — CID 125043842

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

(5Z)-5-[[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-3-methyl-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 125043842) has the molecular formula C28H33ClN4O2S and a molecular weight of 525.12 g/mol. Its IUPAC name is (5Z)-5-[[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-3-methyl-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-3-methyl-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 125043842
• Molecular Formula: C28H33ClN4O2S
• Molecular Weight: 525.12 g/mol
• Exact Mass: 524.20
• IUPAC Name: (5Z)-5-[[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-3-methyl-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: C[C@H]1CC(C)(C)N(C)c2cc(Cl)c(/C=C3\S/C(=N/c4ccc(N5CCOCC5)cc4)N(C)C3=O)cc21
• InChI: InChI=1S/C28H33ClN4O2S/c1-18-17-28(2,3)32(5)24-16-23(29)19(14-22(18)24)15-25-26(34)31(4)27(36-25)30-20-6-8-21(9-7-20)33-10-12-35-13-11-33/h6-9,14-16,18H,10-13,17H2,1-5H3/b25-15-,30-27+/t18-/m0/s1
• InChIKey: YZMCFZOHZXCYDM-FIGSSCJLSA-N
• XLogP: 6.13
• TPSA: 48.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.12
LogP ≤ 5	6.13
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)-5-[[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-3-methyl-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-3-methyl-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one (CID 125043842) is (5Z)-5-[[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-3-methyl-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-3-methyl-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one is C[C@H]1CC(C)(C)N(C)c2cc(Cl)c(/C=C3\S/C(=N/c4ccc(N5CCOCC5)cc4)N(C)C3=O)cc21.

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

The InChIKey is YZMCFZOHZXCYDM-FIGSSCJLSA-N. The full InChI is InChI=1S/C28H33ClN4O2S/c1-18-17-28(2,3)32(5)24-16-23(29)19(14-22(18)24)15-25-26(34)31(4)27(36-25)30-20-6-8-21(9-7-20)33-10-12-35-13-11-33/h6-9,14-16,18H,10-13,17H2,1-5H3/b25-15-,30-27+/t18-/m0/s1.

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

(5Z)-5-[[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-3-methyl-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 525.12 g/mol, XLogP of 6.13, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-3-methyl-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 125043842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).