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

C29H22ClN3O2S — CID 18844002

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

(5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-phenyl-1,3-thiazolidin-4-one (PubChem CID 18844002) has the molecular formula C29H22ClN3O2S and a molecular weight of 512.03 g/mol. Its IUPAC name is (5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-phenyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-phenyl-1,3-thiazolidin-4-one
• PubChem CID: 18844002
• Molecular Formula: C29H22ClN3O2S
• Molecular Weight: 512.03 g/mol
• Exact Mass: 511.11
• IUPAC Name: (5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-phenyl-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(COc2cccc(/C=C3\S/C(=N\c4ccncc4Cl)N(c4ccccc4)C3=O)c2)cc1
• InChI: InChI=1S/C29H22ClN3O2S/c1-20-10-12-21(13-11-20)19-35-24-9-5-6-22(16-24)17-27-28(34)33(23-7-3-2-4-8-23)29(36-27)32-26-14-15-31-18-25(26)30/h2-18H,19H2,1H3/b27-17-,32-29-
• InChIKey: NOFZTPCLPQDKFK-ZEBKITEQSA-N
• XLogP: 7.43
• 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	512.03
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

The IUPAC name of (5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-phenyl-1,3-thiazolidin-4-one (CID 18844002) is (5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-phenyl-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-phenyl-1,3-thiazolidin-4-one is Cc1ccc(COc2cccc(/C=C3\S/C(=N\c4ccncc4Cl)N(c4ccccc4)C3=O)c2)cc1.

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

The InChIKey is NOFZTPCLPQDKFK-ZEBKITEQSA-N. The full InChI is InChI=1S/C29H22ClN3O2S/c1-20-10-12-21(13-11-20)19-35-24-9-5-6-22(16-24)17-27-28(34)33(23-7-3-2-4-8-23)29(36-27)32-26-14-15-31-18-25(26)30/h2-18H,19H2,1H3/b27-17-,32-29-.

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

(5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-phenyl-1,3-thiazolidin-4-one has a molecular weight of 512.03 g/mol, XLogP of 7.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-phenyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 18844002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).