ethyl 2-[2-[[3-amino-5-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]benzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetate

C34H38ClN3O7S2 — CID 19611331

About ethyl 2-[2-[[3-amino-5-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]benzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetate

ethyl 2-[2-[[3-amino-5-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]benzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetate (PubChem CID 19611331) has the molecular formula C34H38ClN3O7S2 and a molecular weight of 700.28 g/mol. Its IUPAC name is ethyl 2-[2-[[3-amino-5-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]benzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[3-amino-5-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]benzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetate
• PubChem CID: 19611331
• Molecular Formula: C34H38ClN3O7S2
• Molecular Weight: 700.28 g/mol
• Exact Mass: 699.18
• IUPAC Name: ethyl 2-[2-[[3-amino-5-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]benzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetate
• SMILES: CCOC(=O)COc1ccc(CCCS(=O)(=O)c2ccc(Cl)cc2)cc1NC(=O)c1cc(N)cc(OCc2nc(C(C)(C)C)cs2)c1
• InChI: InChI=1S/C34H38ClN3O7S2/c1-5-43-32(39)20-45-29-13-8-22(7-6-14-47(41,42)27-11-9-24(35)10-12-27)15-28(29)37-33(40)23-16-25(36)18-26(17-23)44-19-31-38-30(21-46-31)34(2,3)4/h8-13,15-18,21H,5-7,14,19-20,36H2,1-4H3,(H,37,40)
• InChIKey: BYBBAPDPGSPCAB-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 146.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.28
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[3-amino-5-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]benzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetate?

The IUPAC name of ethyl 2-[2-[[3-amino-5-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]benzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetate (CID 19611331) is ethyl 2-[2-[[3-amino-5-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]benzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetate.

What is the SMILES notation for ethyl 2-[2-[[3-amino-5-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]benzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetate?

The canonical SMILES for ethyl 2-[2-[[3-amino-5-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]benzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetate is CCOC(=O)COc1ccc(CCCS(=O)(=O)c2ccc(Cl)cc2)cc1NC(=O)c1cc(N)cc(OCc2nc(C(C)(C)C)cs2)c1.

What is the InChIKey of ethyl 2-[2-[[3-amino-5-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]benzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetate?

The InChIKey is BYBBAPDPGSPCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38ClN3O7S2/c1-5-43-32(39)20-45-29-13-8-22(7-6-14-47(41,42)27-11-9-24(35)10-12-27)15-28(29)37-33(40)23-16-25(36)18-26(17-23)44-19-31-38-30(21-46-31)34(2,3)4/h8-13,15-18,21H,5-7,14,19-20,36H2,1-4H3,(H,37,40).

What are the key properties of ethyl 2-[2-[[3-amino-5-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]benzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetate?

ethyl 2-[2-[[3-amino-5-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]benzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetate has a molecular weight of 700.28 g/mol, XLogP of 6.86, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[3-amino-5-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]benzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetate is sourced from PubChem (CID 19611331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).