ethyl 2-[2-[2-[[2-(3-tert-butylphenoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

C24H27N3O3S — CID 168624877

About ethyl 2-[2-[2-[[2-(3-tert-butylphenoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[2-[[2-(3-tert-butylphenoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 168624877) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is ethyl 2-[2-[2-[[2-(3-tert-butylphenoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[2-[[2-(3-tert-butylphenoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
• PubChem CID: 168624877
• Molecular Formula: C24H27N3O3S
• Molecular Weight: 437.57 g/mol
• Exact Mass: 437.18
• IUPAC Name: ethyl 2-[2-[2-[[2-(3-tert-butylphenoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
• SMILES: CCOC(=O)Cc1csc(NN=Cc2ccccc2Oc2cccc(C(C)(C)C)c2)n1
• InChI: InChI=1S/C24H27N3O3S/c1-5-29-22(28)14-19-16-31-23(26-19)27-25-15-17-9-6-7-12-21(17)30-20-11-8-10-18(13-20)24(2,3)4/h6-13,15-16H,5,14H2,1-4H3,(H,26,27)
• InChIKey: GLLLDAUTBJNZRP-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 72.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.57
LogP ≤ 5	5.78
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-[[2-(3-tert-butylphenoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?

The IUPAC name of ethyl 2-[2-[2-[[2-(3-tert-butylphenoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 168624877) is ethyl 2-[2-[2-[[2-(3-tert-butylphenoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

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

The canonical SMILES for ethyl 2-[2-[2-[[2-(3-tert-butylphenoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NN=Cc2ccccc2Oc2cccc(C(C)(C)C)c2)n1.

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

The InChIKey is GLLLDAUTBJNZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-5-29-22(28)14-19-16-31-23(26-19)27-25-15-17-9-6-7-12-21(17)30-20-11-8-10-18(13-20)24(2,3)4/h6-13,15-16H,5,14H2,1-4H3,(H,26,27).

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

ethyl 2-[2-[2-[[2-(3-tert-butylphenoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 437.57 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[2-[[2-(3-tert-butylphenoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 168624877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).