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

C29H37N3O2S — CID 132678761

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

(5Z)-3-(2-methoxyethyl)-2-phenylimino-5-[(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 132678761) has the molecular formula C29H37N3O2S and a molecular weight of 491.70 g/mol. Its IUPAC name is (5Z)-3-(2-methoxyethyl)-2-phenylimino-5-[(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(2-methoxyethyl)-2-phenylimino-5-[(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 132678761
• Molecular Formula: C29H37N3O2S
• Molecular Weight: 491.70 g/mol
• Exact Mass: 491.26
• IUPAC Name: (5Z)-3-(2-methoxyethyl)-2-phenylimino-5-[(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one
• SMILES: COCCN1C(=O)/C(=C/c2cc3c(cc2C)N(C(C)C)C(C)(C)CC3C)S/C1=N/c1ccccc1
• InChI: InChI=1S/C29H37N3O2S/c1-19(2)32-25-15-20(3)22(16-24(25)21(4)18-29(32,5)6)17-26-27(33)31(13-14-34-7)28(35-26)30-23-11-9-8-10-12-23/h8-12,15-17,19,21H,13-14,18H2,1-7H3/b26-17-,30-28+
• InChIKey: RKWLZPVQZZSTRV-PSRSWHCHSA-N
• XLogP: 6.75
• TPSA: 45.14 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.70
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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)-3-(2-methoxyethyl)-2-phenylimino-5-[(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-(2-methoxyethyl)-2-phenylimino-5-[(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one (CID 132678761) is (5Z)-3-(2-methoxyethyl)-2-phenylimino-5-[(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-3-(2-methoxyethyl)-2-phenylimino-5-[(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one is COCCN1C(=O)/C(=C/c2cc3c(cc2C)N(C(C)C)C(C)(C)CC3C)S/C1=N/c1ccccc1.

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

The InChIKey is RKWLZPVQZZSTRV-PSRSWHCHSA-N. The full InChI is InChI=1S/C29H37N3O2S/c1-19(2)32-25-15-20(3)22(16-24(25)21(4)18-29(32,5)6)17-26-27(33)31(13-14-34-7)28(35-26)30-23-11-9-8-10-12-23/h8-12,15-17,19,21H,13-14,18H2,1-7H3/b26-17-,30-28+.

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

(5Z)-3-(2-methoxyethyl)-2-phenylimino-5-[(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 491.70 g/mol, XLogP of 6.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(2-methoxyethyl)-2-phenylimino-5-[(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 132678761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).