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

C21H13ClN4O3S — CID 18844059

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

(5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(4-nitrophenyl)methylidene]-3-phenyl-1,3-thiazolidin-4-one (PubChem CID 18844059) has the molecular formula C21H13ClN4O3S and a molecular weight of 436.88 g/mol. Its IUPAC name is (5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(4-nitrophenyl)methylidene]-3-phenyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(4-nitrophenyl)methylidene]-3-phenyl-1,3-thiazolidin-4-one
• PubChem CID: 18844059
• Molecular Formula: C21H13ClN4O3S
• Molecular Weight: 436.88 g/mol
• Exact Mass: 436.04
• IUPAC Name: (5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(4-nitrophenyl)methylidene]-3-phenyl-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)S/C(=N\c2ccncc2Cl)N1c1ccccc1
• InChI: InChI=1S/C21H13ClN4O3S/c22-17-13-23-11-10-18(17)24-21-25(15-4-2-1-3-5-15)20(27)19(30-21)12-14-6-8-16(9-7-14)26(28)29/h1-13H/b19-12-,24-21-
• InChIKey: QGTYZQSWVWICPN-UYLZVCPASA-N
• XLogP: 5.45
• TPSA: 88.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.88
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(4-nitrophenyl)methylidene]-3-phenyl-1,3-thiazolidin-4-one (CID 18844059) is (5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(4-nitrophenyl)methylidene]-3-phenyl-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(4-nitrophenyl)methylidene]-3-phenyl-1,3-thiazolidin-4-one is O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)S/C(=N\c2ccncc2Cl)N1c1ccccc1.

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

The InChIKey is QGTYZQSWVWICPN-UYLZVCPASA-N. The full InChI is InChI=1S/C21H13ClN4O3S/c22-17-13-23-11-10-18(17)24-21-25(15-4-2-1-3-5-15)20(27)19(30-21)12-14-6-8-16(9-7-14)26(28)29/h1-13H/b19-12-,24-21-.

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

(5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(4-nitrophenyl)methylidene]-3-phenyl-1,3-thiazolidin-4-one has a molecular weight of 436.88 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(4-nitrophenyl)methylidene]-3-phenyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 18844059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).