tert-butyl 4-[[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-ethoxy-2-oxoethylidene]amino]oxymethyl]-2,2-dimethyl-1,3-benzodioxole-5-carboxylate

C22H27N3O7S — CID 14276365

About tert-butyl 4-[[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-ethoxy-2-oxoethylidene]amino]oxymethyl]-2,2-dimethyl-1,3-benzodioxole-5-carboxylate

tert-butyl 4-[[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-ethoxy-2-oxoethylidene]amino]oxymethyl]-2,2-dimethyl-1,3-benzodioxole-5-carboxylate (PubChem CID 14276365) has the molecular formula C22H27N3O7S and a molecular weight of 477.54 g/mol. Its IUPAC name is tert-butyl 4-[[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-ethoxy-2-oxoethylidene]amino]oxymethyl]-2,2-dimethyl-1,3-benzodioxole-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-ethoxy-2-oxoethylidene]amino]oxymethyl]-2,2-dimethyl-1,3-benzodioxole-5-carboxylate
• PubChem CID: 14276365
• Molecular Formula: C22H27N3O7S
• Molecular Weight: 477.54 g/mol
• Exact Mass: 477.16
• IUPAC Name: tert-butyl 4-[[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-ethoxy-2-oxoethylidene]amino]oxymethyl]-2,2-dimethyl-1,3-benzodioxole-5-carboxylate
• SMILES: CCOC(=O)/C(=N\OCc1c(C(=O)OC(C)(C)C)ccc2c1OC(C)(C)O2)c1csc(N)n1
• InChI: InChI=1S/C22H27N3O7S/c1-7-28-19(27)16(14-11-33-20(23)24-14)25-29-10-13-12(18(26)32-21(2,3)4)8-9-15-17(13)31-22(5,6)30-15/h8-9,11H,7,10H2,1-6H3,(H2,23,24)/b25-16-
• InChIKey: VYALZJRDQKWJGY-XYGWBWBKSA-N
• XLogP: 3.67
• TPSA: 131.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.54
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 tert-butyl 4-[[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-ethoxy-2-oxoethylidene]amino]oxymethyl]-2,2-dimethyl-1,3-benzodioxole-5-carboxylate?

The IUPAC name of tert-butyl 4-[[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-ethoxy-2-oxoethylidene]amino]oxymethyl]-2,2-dimethyl-1,3-benzodioxole-5-carboxylate (CID 14276365) is tert-butyl 4-[[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-ethoxy-2-oxoethylidene]amino]oxymethyl]-2,2-dimethyl-1,3-benzodioxole-5-carboxylate.

What is the SMILES notation for tert-butyl 4-[[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-ethoxy-2-oxoethylidene]amino]oxymethyl]-2,2-dimethyl-1,3-benzodioxole-5-carboxylate?

The canonical SMILES for tert-butyl 4-[[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-ethoxy-2-oxoethylidene]amino]oxymethyl]-2,2-dimethyl-1,3-benzodioxole-5-carboxylate is CCOC(=O)/C(=N\OCc1c(C(=O)OC(C)(C)C)ccc2c1OC(C)(C)O2)c1csc(N)n1.

What is the InChIKey of tert-butyl 4-[[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-ethoxy-2-oxoethylidene]amino]oxymethyl]-2,2-dimethyl-1,3-benzodioxole-5-carboxylate?

The InChIKey is VYALZJRDQKWJGY-XYGWBWBKSA-N. The full InChI is InChI=1S/C22H27N3O7S/c1-7-28-19(27)16(14-11-33-20(23)24-14)25-29-10-13-12(18(26)32-21(2,3)4)8-9-15-17(13)31-22(5,6)30-15/h8-9,11H,7,10H2,1-6H3,(H2,23,24)/b25-16-.

What are the key properties of tert-butyl 4-[[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-ethoxy-2-oxoethylidene]amino]oxymethyl]-2,2-dimethyl-1,3-benzodioxole-5-carboxylate?

tert-butyl 4-[[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-ethoxy-2-oxoethylidene]amino]oxymethyl]-2,2-dimethyl-1,3-benzodioxole-5-carboxylate has a molecular weight of 477.54 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-ethoxy-2-oxoethylidene]amino]oxymethyl]-2,2-dimethyl-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 14276365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).