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

C22H16ClN3OS — CID 18843981

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

(5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(2-methylphenyl)methylidene]-3-phenyl-1,3-thiazolidin-4-one (PubChem CID 18843981) has the molecular formula C22H16ClN3OS and a molecular weight of 405.91 g/mol. Its IUPAC name is (5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(2-methylphenyl)methylidene]-3-phenyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(2-methylphenyl)methylidene]-3-phenyl-1,3-thiazolidin-4-one
• PubChem CID: 18843981
• Molecular Formula: C22H16ClN3OS
• Molecular Weight: 405.91 g/mol
• Exact Mass: 405.07
• IUPAC Name: (5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(2-methylphenyl)methylidene]-3-phenyl-1,3-thiazolidin-4-one
• SMILES: Cc1ccccc1/C=C1\S/C(=N\c2ccncc2Cl)N(c2ccccc2)C1=O
• InChI: InChI=1S/C22H16ClN3OS/c1-15-7-5-6-8-16(15)13-20-21(27)26(17-9-3-2-4-10-17)22(28-20)25-19-11-12-24-14-18(19)23/h2-14H,1H3/b20-13-,25-22-
• InChIKey: ZZAKPYXRXGTNDB-ORVWWNJKSA-N
• XLogP: 5.85
• TPSA: 45.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.91
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[(2-methylphenyl)methylidene]-3-phenyl-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(2-methylphenyl)methylidene]-3-phenyl-1,3-thiazolidin-4-one (CID 18843981) is (5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(2-methylphenyl)methylidene]-3-phenyl-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(2-methylphenyl)methylidene]-3-phenyl-1,3-thiazolidin-4-one is Cc1ccccc1/C=C1\S/C(=N\c2ccncc2Cl)N(c2ccccc2)C1=O.

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

The InChIKey is ZZAKPYXRXGTNDB-ORVWWNJKSA-N. The full InChI is InChI=1S/C22H16ClN3OS/c1-15-7-5-6-8-16(15)13-20-21(27)26(17-9-3-2-4-10-17)22(28-20)25-19-11-12-24-14-18(19)23/h2-14H,1H3/b20-13-,25-22-.

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

(5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(2-methylphenyl)methylidene]-3-phenyl-1,3-thiazolidin-4-one has a molecular weight of 405.91 g/mol, XLogP of 5.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(2-methylphenyl)methylidene]-3-phenyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 18843981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).