ethyl 2-[2-[2-[[2,5-bis(phenylmethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

C28H27N3O4S — CID 168622959

About ethyl 2-[2-[2-[[2,5-bis(phenylmethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[2-[[2,5-bis(phenylmethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 168622959) has the molecular formula C28H27N3O4S and a molecular weight of 501.61 g/mol. Its IUPAC name is ethyl 2-[2-[2-[[2,5-bis(phenylmethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[2-[[2,5-bis(phenylmethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
• PubChem CID: 168622959
• Molecular Formula: C28H27N3O4S
• Molecular Weight: 501.61 g/mol
• Exact Mass: 501.17
• IUPAC Name: ethyl 2-[2-[2-[[2,5-bis(phenylmethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
• SMILES: CCOC(=O)Cc1csc(NN=Cc2cc(OCc3ccccc3)ccc2OCc2ccccc2)n1
• InChI: InChI=1S/C28H27N3O4S/c1-2-33-27(32)16-24-20-36-28(30-24)31-29-17-23-15-25(34-18-21-9-5-3-6-10-21)13-14-26(23)35-19-22-11-7-4-8-12-22/h3-15,17,20H,2,16,18-19H2,1H3,(H,30,31)
• InChIKey: BYAKPNAQFMQJGD-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 82.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.61
LogP ≤ 5	5.85
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-[[2,5-bis(phenylmethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?

The IUPAC name of ethyl 2-[2-[2-[[2,5-bis(phenylmethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 168622959) is ethyl 2-[2-[2-[[2,5-bis(phenylmethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

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

The canonical SMILES for ethyl 2-[2-[2-[[2,5-bis(phenylmethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NN=Cc2cc(OCc3ccccc3)ccc2OCc2ccccc2)n1.

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

The InChIKey is BYAKPNAQFMQJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4S/c1-2-33-27(32)16-24-20-36-28(30-24)31-29-17-23-15-25(34-18-21-9-5-3-6-10-21)13-14-26(23)35-19-22-11-7-4-8-12-22/h3-15,17,20H,2,16,18-19H2,1H3,(H,30,31).

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

ethyl 2-[2-[2-[[2,5-bis(phenylmethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 501.61 g/mol, XLogP of 5.85, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[2-[[2,5-bis(phenylmethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 168622959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).