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

C35H39ClN2O7S2 — CID 19611356

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

ethyl 2-[2-[[3-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]benzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]propanoate (PubChem CID 19611356) has the molecular formula C35H39ClN2O7S2 and a molecular weight of 699.29 g/mol. Its IUPAC name is ethyl 2-[2-[[3-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]benzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]propanoate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[3-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]benzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]propanoate
• PubChem CID: 19611356
• Molecular Formula: C35H39ClN2O7S2
• Molecular Weight: 699.29 g/mol
• Exact Mass: 698.19
• IUPAC Name: ethyl 2-[2-[[3-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]benzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]propanoate
• SMILES: CCOC(=O)C(C)Oc1ccc(CCCS(=O)(=O)c2ccc(Cl)cc2)cc1NC(=O)c1cccc(OCc2nc(C(C)(C)C)cs2)c1
• InChI: InChI=1S/C35H39ClN2O7S2/c1-6-43-34(40)23(2)45-30-17-12-24(9-8-18-47(41,42)28-15-13-26(36)14-16-28)19-29(30)37-33(39)25-10-7-11-27(20-25)44-21-32-38-31(22-46-32)35(3,4)5/h7,10-17,19-20,22-23H,6,8-9,18,21H2,1-5H3,(H,37,39)
• InChIKey: OLXIHSDWCFLPPL-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 120.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.29
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[2-[[3-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]benzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]propanoate (CID 19611356) is ethyl 2-[2-[[3-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]benzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]propanoate.

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

The canonical SMILES for ethyl 2-[2-[[3-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]benzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]propanoate is CCOC(=O)C(C)Oc1ccc(CCCS(=O)(=O)c2ccc(Cl)cc2)cc1NC(=O)c1cccc(OCc2nc(C(C)(C)C)cs2)c1.

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

The InChIKey is OLXIHSDWCFLPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39ClN2O7S2/c1-6-43-34(40)23(2)45-30-17-12-24(9-8-18-47(41,42)28-15-13-26(36)14-16-28)19-29(30)37-33(39)25-10-7-11-27(20-25)44-21-32-38-31(22-46-32)35(3,4)5/h7,10-17,19-20,22-23H,6,8-9,18,21H2,1-5H3,(H,37,39).

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

ethyl 2-[2-[[3-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]benzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]propanoate has a molecular weight of 699.29 g/mol, XLogP of 7.66, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[3-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]benzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]propanoate is sourced from PubChem (CID 19611356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).