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

C21H19ClFN3O3S — CID 168623262

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

ethyl 2-[2-[2-[[4-[(3-chlorophenyl)methoxy]-3-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 168623262) has the molecular formula C21H19ClFN3O3S and a molecular weight of 447.92 g/mol. Its IUPAC name is ethyl 2-[2-[2-[[4-[(3-chlorophenyl)methoxy]-3-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[2-[[4-[(3-chlorophenyl)methoxy]-3-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
• PubChem CID: 168623262
• Molecular Formula: C21H19ClFN3O3S
• Molecular Weight: 447.92 g/mol
• Exact Mass: 447.08
• IUPAC Name: ethyl 2-[2-[2-[[4-[(3-chlorophenyl)methoxy]-3-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
• SMILES: CCOC(=O)Cc1csc(NN=Cc2ccc(OCc3cccc(Cl)c3)c(F)c2)n1
• InChI: InChI=1S/C21H19ClFN3O3S/c1-2-28-20(27)10-17-13-30-21(25-17)26-24-11-14-6-7-19(18(23)9-14)29-12-15-4-3-5-16(22)8-15/h3-9,11,13H,2,10,12H2,1H3,(H,25,26)
• InChIKey: AMPQOPSCUZQHPR-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 72.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.92
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[(3-chlorophenyl)methoxy]-3-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?

The IUPAC name of ethyl 2-[2-[2-[[4-[(3-chlorophenyl)methoxy]-3-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 168623262) is ethyl 2-[2-[2-[[4-[(3-chlorophenyl)methoxy]-3-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

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

The canonical SMILES for ethyl 2-[2-[2-[[4-[(3-chlorophenyl)methoxy]-3-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NN=Cc2ccc(OCc3cccc(Cl)c3)c(F)c2)n1.

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

The InChIKey is AMPQOPSCUZQHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O3S/c1-2-28-20(27)10-17-13-30-21(25-17)26-24-11-14-6-7-19(18(23)9-14)29-12-15-4-3-5-16(22)8-15/h3-9,11,13H,2,10,12H2,1H3,(H,25,26).

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

ethyl 2-[2-[2-[[4-[(3-chlorophenyl)methoxy]-3-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 447.92 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[2-[[4-[(3-chlorophenyl)methoxy]-3-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 168623262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).