ethyl 2-[2-[2-[[3-iodo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

C18H20IN3O6S — CID 168624693

About ethyl 2-[2-[2-[[3-iodo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[2-[[3-iodo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 168624693) has the molecular formula C18H20IN3O6S and a molecular weight of 533.34 g/mol. Its IUPAC name is ethyl 2-[2-[2-[[3-iodo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[2-[[3-iodo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
• PubChem CID: 168624693
• Molecular Formula: C18H20IN3O6S
• Molecular Weight: 533.34 g/mol
• Exact Mass: 533.01
• IUPAC Name: ethyl 2-[2-[2-[[3-iodo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
• SMILES: CCOC(=O)Cc1csc(NN=Cc2cc(I)c(OCC(=O)OC)c(OC)c2)n1
• InChI: InChI=1S/C18H20IN3O6S/c1-4-27-15(23)7-12-10-29-18(21-12)22-20-8-11-5-13(19)17(14(6-11)25-2)28-9-16(24)26-3/h5-6,8,10H,4,7,9H2,1-3H3,(H,21,22)
• InChIKey: PLDAMLWYTPHTRD-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 108.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.34
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-iodo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?

The IUPAC name of ethyl 2-[2-[2-[[3-iodo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 168624693) is ethyl 2-[2-[2-[[3-iodo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

What is the SMILES notation for ethyl 2-[2-[2-[[3-iodo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?

The canonical SMILES for ethyl 2-[2-[2-[[3-iodo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NN=Cc2cc(I)c(OCC(=O)OC)c(OC)c2)n1.

What is the InChIKey of ethyl 2-[2-[2-[[3-iodo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?

The InChIKey is PLDAMLWYTPHTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20IN3O6S/c1-4-27-15(23)7-12-10-29-18(21-12)22-20-8-11-5-13(19)17(14(6-11)25-2)28-9-16(24)26-3/h5-6,8,10H,4,7,9H2,1-3H3,(H,21,22).

What are the key properties of ethyl 2-[2-[2-[[3-iodo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?

ethyl 2-[2-[2-[[3-iodo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 533.34 g/mol, XLogP of 2.86, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[2-[[3-iodo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 168624693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).