ethyl 2-[2-[2-[[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

C22H22IN3O4S — CID 168623404

About ethyl 2-[2-[2-[[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[2-[[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 168623404) has the molecular formula C22H22IN3O4S and a molecular weight of 551.41 g/mol. Its IUPAC name is ethyl 2-[2-[2-[[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[2-[[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
• PubChem CID: 168623404
• Molecular Formula: C22H22IN3O4S
• Molecular Weight: 551.41 g/mol
• Exact Mass: 551.04
• IUPAC Name: ethyl 2-[2-[2-[[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
• SMILES: CCOC(=O)Cc1csc(NN=Cc2ccc(OC)c(COc3ccc(I)cc3)c2)n1
• InChI: InChI=1S/C22H22IN3O4S/c1-3-29-21(27)11-18-14-31-22(25-18)26-24-12-15-4-9-20(28-2)16(10-15)13-30-19-7-5-17(23)6-8-19/h4-10,12,14H,3,11,13H2,1-2H3,(H,25,26)
• InChIKey: RFMQABFKYNTOCW-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 82.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.41
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[(4-iodophenoxy)methyl]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?

The IUPAC name of ethyl 2-[2-[2-[[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 168623404) is ethyl 2-[2-[2-[[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

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

The canonical SMILES for ethyl 2-[2-[2-[[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NN=Cc2ccc(OC)c(COc3ccc(I)cc3)c2)n1.

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

The InChIKey is RFMQABFKYNTOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22IN3O4S/c1-3-29-21(27)11-18-14-31-22(25-18)26-24-12-15-4-9-20(28-2)16(10-15)13-30-19-7-5-17(23)6-8-19/h4-10,12,14H,3,11,13H2,1-2H3,(H,25,26).

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

ethyl 2-[2-[2-[[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 551.41 g/mol, XLogP of 4.89, 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-[(4-iodophenoxy)methyl]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 168623404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).