(5Z)-2-[(2-chloro-3-pyridinyl)imino]-3-cyclohexyl-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one

C29H28ClN3O2S — CID 18843587

About (5Z)-2-[(2-chloro-3-pyridinyl)imino]-3-cyclohexyl-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one

(5Z)-2-[(2-chloro-3-pyridinyl)imino]-3-cyclohexyl-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 18843587) has the molecular formula C29H28ClN3O2S and a molecular weight of 518.08 g/mol. Its IUPAC name is (5Z)-2-[(2-chloro-3-pyridinyl)imino]-3-cyclohexyl-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-[(2-chloro-3-pyridinyl)imino]-3-cyclohexyl-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 18843587
• Molecular Formula: C29H28ClN3O2S
• Molecular Weight: 518.08 g/mol
• Exact Mass: 517.16
• IUPAC Name: (5Z)-2-[(2-chloro-3-pyridinyl)imino]-3-cyclohexyl-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(COc2ccccc2/C=C2\S/C(=N\c3cccnc3Cl)N(C3CCCCC3)C2=O)cc1
• InChI: InChI=1S/C29H28ClN3O2S/c1-20-13-15-21(16-14-20)19-35-25-12-6-5-8-22(25)18-26-28(34)33(23-9-3-2-4-10-23)29(36-26)32-24-11-7-17-31-27(24)30/h5-8,11-18,23H,2-4,9-10,19H2,1H3/b26-18-,32-29-
• InChIKey: GNRGACZVXAUAST-HNMAGBENSA-N
• XLogP: 7.56
• TPSA: 54.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.08
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', '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-chloro-3-pyridinyl)imino]-3-cyclohexyl-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-[(2-chloro-3-pyridinyl)imino]-3-cyclohexyl-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one (CID 18843587) is (5Z)-2-[(2-chloro-3-pyridinyl)imino]-3-cyclohexyl-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-2-[(2-chloro-3-pyridinyl)imino]-3-cyclohexyl-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-2-[(2-chloro-3-pyridinyl)imino]-3-cyclohexyl-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one is Cc1ccc(COc2ccccc2/C=C2\S/C(=N\c3cccnc3Cl)N(C3CCCCC3)C2=O)cc1.

What is the InChIKey of (5Z)-2-[(2-chloro-3-pyridinyl)imino]-3-cyclohexyl-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?

The InChIKey is GNRGACZVXAUAST-HNMAGBENSA-N. The full InChI is InChI=1S/C29H28ClN3O2S/c1-20-13-15-21(16-14-20)19-35-25-12-6-5-8-22(25)18-26-28(34)33(23-9-3-2-4-10-23)29(36-26)32-24-11-7-17-31-27(24)30/h5-8,11-18,23H,2-4,9-10,19H2,1H3/b26-18-,32-29-.

What are the key properties of (5Z)-2-[(2-chloro-3-pyridinyl)imino]-3-cyclohexyl-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?

(5Z)-2-[(2-chloro-3-pyridinyl)imino]-3-cyclohexyl-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 518.08 g/mol, XLogP of 7.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-[(2-chloro-3-pyridinyl)imino]-3-cyclohexyl-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 18843587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).