ethyl 2-[2-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

C23H23Cl2N3O4S — CID 168624331

About ethyl 2-[2-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 168624331) has the molecular formula C23H23Cl2N3O4S and a molecular weight of 508.43 g/mol. Its IUPAC name is ethyl 2-[2-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
• PubChem CID: 168624331
• Molecular Formula: C23H23Cl2N3O4S
• Molecular Weight: 508.43 g/mol
• Exact Mass: 507.08
• IUPAC Name: ethyl 2-[2-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
• SMILES: CCOC(=O)Cc1csc(NN=Cc2ccc(OCc3ccc(Cl)cc3Cl)c(OCC)c2)n1
• InChI: InChI=1S/C23H23Cl2N3O4S/c1-3-30-21-9-15(5-8-20(21)32-13-16-6-7-17(24)10-19(16)25)12-26-28-23-27-18(14-33-23)11-22(29)31-4-2/h5-10,12,14H,3-4,11,13H2,1-2H3,(H,27,28)
• InChIKey: HBPCQJUVMGEAMY-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 82.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.43
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?

The IUPAC name of ethyl 2-[2-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 168624331) is ethyl 2-[2-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

What is the SMILES notation for ethyl 2-[2-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?

The canonical SMILES for ethyl 2-[2-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NN=Cc2ccc(OCc3ccc(Cl)cc3Cl)c(OCC)c2)n1.

What is the InChIKey of ethyl 2-[2-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?

The InChIKey is HBPCQJUVMGEAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N3O4S/c1-3-30-21-9-15(5-8-20(21)32-13-16-6-7-17(24)10-19(16)25)12-26-28-23-27-18(14-33-23)11-22(29)31-4-2/h5-10,12,14H,3-4,11,13H2,1-2H3,(H,27,28).

What are the key properties of ethyl 2-[2-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?

ethyl 2-[2-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 508.43 g/mol, XLogP of 5.98, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 168624331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).