[(E,1S)-4-chloro-3-(1-chloroethenyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pent-3-enyl] (2S)-3-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoyl]-1,3-thiazolidine-2-carboxylate

C51H53Cl2F2N3O8S — CID 118146529

About [(E,1S)-4-chloro-3-(1-chloroethenyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pent-3-enyl] (2S)-3-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoyl]-1,3-thiazolidine-2-carboxylate

[(E,1S)-4-chloro-3-(1-chloroethenyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pent-3-enyl] (2S)-3-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoyl]-1,3-thiazolidine-2-carboxylate (PubChem CID 118146529) has the molecular formula C51H53Cl2F2N3O8S and a molecular weight of 976.97 g/mol. Its IUPAC name is [(E,1S)-4-chloro-3-(1-chloroethenyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pent-3-enyl] (2S)-3-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoyl]-1,3-thiazolidine-2-carboxylate.

Molecular Properties

• Compound Name: [(E,1S)-4-chloro-3-(1-chloroethenyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pent-3-enyl] (2S)-3-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoyl]-1,3-thiazolidine-2-carboxylate
• PubChem CID: 118146529
• Molecular Formula: C51H53Cl2F2N3O8S
• Molecular Weight: 976.97 g/mol
• Exact Mass: 975.29
• IUPAC Name: [(E,1S)-4-chloro-3-(1-chloroethenyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pent-3-enyl] (2S)-3-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoyl]-1,3-thiazolidine-2-carboxylate
• SMILES: C=C(Cl)/C(C[C@H](OC(=O)[C@@H]1SCCN1C(=O)c1cccc(COc2cccc([C@@H](NC(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)c2)c1)c1ccc(OC(F)F)c(OCC2CC2)c1)=C(\C)Cl
• InChI: InChI=1S/C51H53Cl2F2N3O8S/c1-31(52)41(32(2)53)27-43(37-16-17-42(65-50(54)55)44(26-37)63-29-33-14-15-33)64-49(60)48-58(22-23-67-48)47(59)39-12-6-8-34(24-39)30-62-40-13-7-11-38(25-40)46(36-9-4-3-5-10-36)56-51(61)66-45-28-57-20-18-35(45)19-21-57/h3-13,16-17,24-26,33,35,43,45-46,48,50H,1,14-15,18-23,27-30H2,2H3,(H,56,61)/b41-32+/t43-,45-,46-,48-/m0/s1
• InChIKey: SBRRCGVHKIGTPT-LTCGJIQJSA-N
• XLogP: 11.02
• TPSA: 115.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	976.97
LogP ≤ 5	11.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(E,1S)-4-chloro-3-(1-chloroethenyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pent-3-enyl] (2S)-3-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoyl]-1,3-thiazolidine-2-carboxylate?

The IUPAC name of [(E,1S)-4-chloro-3-(1-chloroethenyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pent-3-enyl] (2S)-3-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoyl]-1,3-thiazolidine-2-carboxylate (CID 118146529) is [(E,1S)-4-chloro-3-(1-chloroethenyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pent-3-enyl] (2S)-3-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoyl]-1,3-thiazolidine-2-carboxylate.

What is the SMILES notation for [(E,1S)-4-chloro-3-(1-chloroethenyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pent-3-enyl] (2S)-3-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoyl]-1,3-thiazolidine-2-carboxylate?

The canonical SMILES for [(E,1S)-4-chloro-3-(1-chloroethenyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pent-3-enyl] (2S)-3-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoyl]-1,3-thiazolidine-2-carboxylate is C=C(Cl)/C(C[C@H](OC(=O)[C@@H]1SCCN1C(=O)c1cccc(COc2cccc([C@@H](NC(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)c2)c1)c1ccc(OC(F)F)c(OCC2CC2)c1)=C(\C)Cl.

What is the InChIKey of [(E,1S)-4-chloro-3-(1-chloroethenyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pent-3-enyl] (2S)-3-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoyl]-1,3-thiazolidine-2-carboxylate?

The InChIKey is SBRRCGVHKIGTPT-LTCGJIQJSA-N. The full InChI is InChI=1S/C51H53Cl2F2N3O8S/c1-31(52)41(32(2)53)27-43(37-16-17-42(65-50(54)55)44(26-37)63-29-33-14-15-33)64-49(60)48-58(22-23-67-48)47(59)39-12-6-8-34(24-39)30-62-40-13-7-11-38(25-40)46(36-9-4-3-5-10-36)56-51(61)66-45-28-57-20-18-35(45)19-21-57/h3-13,16-17,24-26,33,35,43,45-46,48,50H,1,14-15,18-23,27-30H2,2H3,(H,56,61)/b41-32+/t43-,45-,46-,48-/m0/s1.

What are the key properties of [(E,1S)-4-chloro-3-(1-chloroethenyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pent-3-enyl] (2S)-3-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoyl]-1,3-thiazolidine-2-carboxylate?

[(E,1S)-4-chloro-3-(1-chloroethenyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pent-3-enyl] (2S)-3-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoyl]-1,3-thiazolidine-2-carboxylate has a molecular weight of 976.97 g/mol, XLogP of 11.02, 19 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,1S)-4-chloro-3-(1-chloroethenyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pent-3-enyl] (2S)-3-[3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoyl]-1,3-thiazolidine-2-carboxylate is sourced from PubChem (CID 118146529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).