(5Z)-2-(2,3-dichlorophenyl)imino-5-[(2,2,4-trimethyl-1-propan-2-ylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one

C25H25Cl2N3OS — CID 136827125

About (5Z)-2-(2,3-dichlorophenyl)imino-5-[(2,2,4-trimethyl-1-propan-2-ylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(2,3-dichlorophenyl)imino-5-[(2,2,4-trimethyl-1-propan-2-ylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 136827125) has the molecular formula C25H25Cl2N3OS and a molecular weight of 486.47 g/mol. Its IUPAC name is (5Z)-2-(2,3-dichlorophenyl)imino-5-[(2,2,4-trimethyl-1-propan-2-ylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(2,3-dichlorophenyl)imino-5-[(2,2,4-trimethyl-1-propan-2-ylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 136827125
• Molecular Formula: C25H25Cl2N3OS
• Molecular Weight: 486.47 g/mol
• Exact Mass: 485.11
• IUPAC Name: (5Z)-2-(2,3-dichlorophenyl)imino-5-[(2,2,4-trimethyl-1-propan-2-ylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one
• SMILES: CC1=CC(C)(C)N(C(C)C)c2ccc(/C=C3\S/C(=N/c4cccc(Cl)c4Cl)NC3=O)cc21
• InChI: InChI=1S/C25H25Cl2N3OS/c1-14(2)30-20-10-9-16(11-17(20)15(3)13-25(30,4)5)12-21-23(31)29-24(32-21)28-19-8-6-7-18(26)22(19)27/h6-14H,1-5H3,(H,28,29,31)/b21-12-
• InChIKey: RUZJKHIVCLCPIO-MTJSOVHGSA-N
• XLogP: 7.30
• TPSA: 44.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.47
LogP ≤ 5	7.30
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-(2,3-dichlorophenyl)imino-5-[(2,2,4-trimethyl-1-propan-2-ylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(2,3-dichlorophenyl)imino-5-[(2,2,4-trimethyl-1-propan-2-ylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one (CID 136827125) is (5Z)-2-(2,3-dichlorophenyl)imino-5-[(2,2,4-trimethyl-1-propan-2-ylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-2-(2,3-dichlorophenyl)imino-5-[(2,2,4-trimethyl-1-propan-2-ylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one is CC1=CC(C)(C)N(C(C)C)c2ccc(/C=C3\S/C(=N/c4cccc(Cl)c4Cl)NC3=O)cc21.

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

The InChIKey is RUZJKHIVCLCPIO-MTJSOVHGSA-N. The full InChI is InChI=1S/C25H25Cl2N3OS/c1-14(2)30-20-10-9-16(11-17(20)15(3)13-25(30,4)5)12-21-23(31)29-24(32-21)28-19-8-6-7-18(26)22(19)27/h6-14H,1-5H3,(H,28,29,31)/b21-12-.

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

(5Z)-2-(2,3-dichlorophenyl)imino-5-[(2,2,4-trimethyl-1-propan-2-ylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 486.47 g/mol, XLogP of 7.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(2,3-dichlorophenyl)imino-5-[(2,2,4-trimethyl-1-propan-2-ylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 136827125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).