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

C26H28ClN3OS — CID 136827132

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

(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(2,2,4-trimethyl-1-propan-2-ylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 136827132) has the molecular formula C26H28ClN3OS and a molecular weight of 466.05 g/mol. Its IUPAC name is (5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(2,2,4-trimethyl-1-propan-2-ylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(2,2,4-trimethyl-1-propan-2-ylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 136827132
• Molecular Formula: C26H28ClN3OS
• Molecular Weight: 466.05 g/mol
• Exact Mass: 465.16
• IUPAC Name: (5Z)-2-(3-chloro-2-methylphenyl)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)c4C)NC3=O)cc21
• InChI: InChI=1S/C26H28ClN3OS/c1-15(2)30-22-11-10-18(12-19(22)16(3)14-26(30,5)6)13-23-24(31)29-25(32-23)28-21-9-7-8-20(27)17(21)4/h7-15H,1-6H3,(H,28,29,31)/b23-13-
• InChIKey: FQQSKVAHXILIQH-QRVIBDJDSA-N
• XLogP: 6.95
• 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	466.05
LogP ≤ 5	6.95
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-(3-chloro-2-methylphenyl)imino-5-[(2,2,4-trimethyl-1-propan-2-ylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(2,2,4-trimethyl-1-propan-2-ylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one (CID 136827132) is (5Z)-2-(3-chloro-2-methylphenyl)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-(3-chloro-2-methylphenyl)imino-5-[(2,2,4-trimethyl-1-propan-2-ylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-2-(3-chloro-2-methylphenyl)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)c4C)NC3=O)cc21.

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

The InChIKey is FQQSKVAHXILIQH-QRVIBDJDSA-N. The full InChI is InChI=1S/C26H28ClN3OS/c1-15(2)30-22-11-10-18(12-19(22)16(3)14-26(30,5)6)13-23-24(31)29-25(32-23)28-21-9-7-8-20(27)17(21)4/h7-15H,1-6H3,(H,28,29,31)/b23-13-.

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

(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(2,2,4-trimethyl-1-propan-2-ylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 466.05 g/mol, XLogP of 6.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(2,2,4-trimethyl-1-propan-2-ylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 136827132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).