(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[(2-chloro-3-pyridinyl)imino]-3-ethyl-1,3-thiazolidin-4-one

C25H21Cl2N3O3S — CID 18843286

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

(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[(2-chloro-3-pyridinyl)imino]-3-ethyl-1,3-thiazolidin-4-one (PubChem CID 18843286) has the molecular formula C25H21Cl2N3O3S and a molecular weight of 514.43 g/mol. Its IUPAC name is (5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[(2-chloro-3-pyridinyl)imino]-3-ethyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[(2-chloro-3-pyridinyl)imino]-3-ethyl-1,3-thiazolidin-4-one
• PubChem CID: 18843286
• Molecular Formula: C25H21Cl2N3O3S
• Molecular Weight: 514.43 g/mol
• Exact Mass: 513.07
• IUPAC Name: (5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[(2-chloro-3-pyridinyl)imino]-3-ethyl-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3Cl)c(OC)c2)S/C1=N/c1cccnc1Cl
• InChI: InChI=1S/C25H21Cl2N3O3S/c1-3-30-24(31)22(34-25(30)29-19-9-6-12-28-23(19)27)14-16-10-11-20(21(13-16)32-2)33-15-17-7-4-5-8-18(17)26/h4-14H,3,15H2,1-2H3/b22-14-,29-25+
• InChIKey: DQQKXDIJURSGNR-LSLGUAFQSA-N
• XLogP: 6.60
• TPSA: 64.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.43
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[(2-chloro-3-pyridinyl)imino]-3-ethyl-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[(2-chloro-3-pyridinyl)imino]-3-ethyl-1,3-thiazolidin-4-one (CID 18843286) is (5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[(2-chloro-3-pyridinyl)imino]-3-ethyl-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[(2-chloro-3-pyridinyl)imino]-3-ethyl-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3Cl)c(OC)c2)S/C1=N/c1cccnc1Cl.

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

The InChIKey is DQQKXDIJURSGNR-LSLGUAFQSA-N. The full InChI is InChI=1S/C25H21Cl2N3O3S/c1-3-30-24(31)22(34-25(30)29-19-9-6-12-28-23(19)27)14-16-10-11-20(21(13-16)32-2)33-15-17-7-4-5-8-18(17)26/h4-14H,3,15H2,1-2H3/b22-14-,29-25+.

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

(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[(2-chloro-3-pyridinyl)imino]-3-ethyl-1,3-thiazolidin-4-one has a molecular weight of 514.43 g/mol, XLogP of 6.60, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[(2-chloro-3-pyridinyl)imino]-3-ethyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 18843286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).