ethyl 2-[2-[2-[[3-[(2,6-dichlorophenyl)methoxy]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

C22H21Cl2N3O4S — CID 168624277

About ethyl 2-[2-[2-[[3-[(2,6-dichlorophenyl)methoxy]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[2-[[3-[(2,6-dichlorophenyl)methoxy]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 168624277) has the molecular formula C22H21Cl2N3O4S and a molecular weight of 494.40 g/mol. Its IUPAC name is ethyl 2-[2-[2-[[3-[(2,6-dichlorophenyl)methoxy]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[2-[[3-[(2,6-dichlorophenyl)methoxy]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
• PubChem CID: 168624277
• Molecular Formula: C22H21Cl2N3O4S
• Molecular Weight: 494.40 g/mol
• Exact Mass: 493.06
• IUPAC Name: ethyl 2-[2-[2-[[3-[(2,6-dichlorophenyl)methoxy]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
• SMILES: CCOC(=O)Cc1csc(NN=Cc2ccc(OC)c(OCc3c(Cl)cccc3Cl)c2)n1
• InChI: InChI=1S/C22H21Cl2N3O4S/c1-3-30-21(28)10-15-13-32-22(26-15)27-25-11-14-7-8-19(29-2)20(9-14)31-12-16-17(23)5-4-6-18(16)24/h4-9,11,13H,3,10,12H2,1-2H3,(H,26,27)
• InChIKey: INIIODIUPSPGIB-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 82.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.40
LogP ≤ 5	5.59
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-[[3-[(2,6-dichlorophenyl)methoxy]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?

The IUPAC name of ethyl 2-[2-[2-[[3-[(2,6-dichlorophenyl)methoxy]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 168624277) is ethyl 2-[2-[2-[[3-[(2,6-dichlorophenyl)methoxy]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

What is the SMILES notation for ethyl 2-[2-[2-[[3-[(2,6-dichlorophenyl)methoxy]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?

The canonical SMILES for ethyl 2-[2-[2-[[3-[(2,6-dichlorophenyl)methoxy]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NN=Cc2ccc(OC)c(OCc3c(Cl)cccc3Cl)c2)n1.

What is the InChIKey of ethyl 2-[2-[2-[[3-[(2,6-dichlorophenyl)methoxy]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?

The InChIKey is INIIODIUPSPGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O4S/c1-3-30-21(28)10-15-13-32-22(26-15)27-25-11-14-7-8-19(29-2)20(9-14)31-12-16-17(23)5-4-6-18(16)24/h4-9,11,13H,3,10,12H2,1-2H3,(H,26,27).

What are the key properties of ethyl 2-[2-[2-[[3-[(2,6-dichlorophenyl)methoxy]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?

ethyl 2-[2-[2-[[3-[(2,6-dichlorophenyl)methoxy]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 494.40 g/mol, XLogP of 5.59, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[2-[[3-[(2,6-dichlorophenyl)methoxy]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 168624277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).