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

C23H25ClN4OS — CID 18843644

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

(5Z)-2-[(2-chloro-3-pyridinyl)imino]-3-cyclohexyl-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 18843644) has the molecular formula C23H25ClN4OS and a molecular weight of 441.00 g/mol. Its IUPAC name is (5Z)-2-[(2-chloro-3-pyridinyl)imino]-3-cyclohexyl-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-[(2-chloro-3-pyridinyl)imino]-3-cyclohexyl-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 18843644
• Molecular Formula: C23H25ClN4OS
• Molecular Weight: 441.00 g/mol
• Exact Mass: 440.14
• IUPAC Name: (5Z)-2-[(2-chloro-3-pyridinyl)imino]-3-cyclohexyl-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one
• SMILES: CN(C)c1ccc(/C=C2\S/C(=N\c3cccnc3Cl)N(C3CCCCC3)C2=O)cc1
• InChI: InChI=1S/C23H25ClN4OS/c1-27(2)17-12-10-16(11-13-17)15-20-22(29)28(18-7-4-3-5-8-18)23(30-20)26-19-9-6-14-25-21(19)24/h6,9-15,18H,3-5,7-8H2,1-2H3/b20-15-,26-23-
• InChIKey: ZYLXOQDIHRAKDB-DXDFYKGMSA-N
• XLogP: 5.74
• TPSA: 48.80 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.00
LogP ≤ 5	5.74
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': '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-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-[(2-chloro-3-pyridinyl)imino]-3-cyclohexyl-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one (CID 18843644) is (5Z)-2-[(2-chloro-3-pyridinyl)imino]-3-cyclohexyl-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-2-[(2-chloro-3-pyridinyl)imino]-3-cyclohexyl-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one is CN(C)c1ccc(/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-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one?

The InChIKey is ZYLXOQDIHRAKDB-DXDFYKGMSA-N. The full InChI is InChI=1S/C23H25ClN4OS/c1-27(2)17-12-10-16(11-13-17)15-20-22(29)28(18-7-4-3-5-8-18)23(30-20)26-19-9-6-14-25-21(19)24/h6,9-15,18H,3-5,7-8H2,1-2H3/b20-15-,26-23-.

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

(5Z)-2-[(2-chloro-3-pyridinyl)imino]-3-cyclohexyl-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 441.00 g/mol, XLogP of 5.74, 4 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-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 18843644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).