3-[1-[2-[2-[(E,1S)-4-chloro-3-(1-chloroethenyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pent-3-enoxy]prop-2-enyl]-1,3-thiazolidin-3-yl]ethenyl]-N,N-dimethylbenzamide

C35H40Cl2F2N2O4S — CID 122468598

About 3-[1-[2-[2-[(E,1S)-4-chloro-3-(1-chloroethenyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pent-3-enoxy]prop-2-enyl]-1,3-thiazolidin-3-yl]ethenyl]-N,N-dimethylbenzamide

3-[1-[2-[2-[(E,1S)-4-chloro-3-(1-chloroethenyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pent-3-enoxy]prop-2-enyl]-1,3-thiazolidin-3-yl]ethenyl]-N,N-dimethylbenzamide (PubChem CID 122468598) has the molecular formula C35H40Cl2F2N2O4S and a molecular weight of 693.68 g/mol. Its IUPAC name is 3-[1-[2-[2-[(E,1S)-4-chloro-3-(1-chloroethenyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pent-3-enoxy]prop-2-enyl]-1,3-thiazolidin-3-yl]ethenyl]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-[1-[2-[2-[(E,1S)-4-chloro-3-(1-chloroethenyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pent-3-enoxy]prop-2-enyl]-1,3-thiazolidin-3-yl]ethenyl]-N,N-dimethylbenzamide
• PubChem CID: 122468598
• Molecular Formula: C35H40Cl2F2N2O4S
• Molecular Weight: 693.68 g/mol
• Exact Mass: 692.21
• IUPAC Name: 3-[1-[2-[2-[(E,1S)-4-chloro-3-(1-chloroethenyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pent-3-enoxy]prop-2-enyl]-1,3-thiazolidin-3-yl]ethenyl]-N,N-dimethylbenzamide
• SMILES: C=C(CC1SCCN1C(=C)c1cccc(C(=O)N(C)C)c1)O[C@@H](C/C(C(=C)Cl)=C(/C)Cl)c1ccc(OC(F)F)c(OCC2CC2)c1
• InChI: InChI=1S/C35H40Cl2F2N2O4S/c1-21(16-33-41(14-15-46-33)24(4)26-8-7-9-28(17-26)34(42)40(5)6)44-31(19-29(22(2)36)23(3)37)27-12-13-30(45-35(38)39)32(18-27)43-20-25-10-11-25/h7-9,12-13,17-18,25,31,33,35H,1-2,4,10-11,14-16,19-20H2,3,5-6H3/b29-23+/t31-,33?/m0/s1
• InChIKey: HKHHRLWYKYQVKD-WOVTUFMOSA-N
• XLogP: 9.44
• TPSA: 51.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.68
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[2-[(E,1S)-4-chloro-3-(1-chloroethenyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pent-3-enoxy]prop-2-enyl]-1,3-thiazolidin-3-yl]ethenyl]-N,N-dimethylbenzamide?

The IUPAC name of 3-[1-[2-[2-[(E,1S)-4-chloro-3-(1-chloroethenyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pent-3-enoxy]prop-2-enyl]-1,3-thiazolidin-3-yl]ethenyl]-N,N-dimethylbenzamide (CID 122468598) is 3-[1-[2-[2-[(E,1S)-4-chloro-3-(1-chloroethenyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pent-3-enoxy]prop-2-enyl]-1,3-thiazolidin-3-yl]ethenyl]-N,N-dimethylbenzamide.

What is the SMILES notation for 3-[1-[2-[2-[(E,1S)-4-chloro-3-(1-chloroethenyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pent-3-enoxy]prop-2-enyl]-1,3-thiazolidin-3-yl]ethenyl]-N,N-dimethylbenzamide?

The canonical SMILES for 3-[1-[2-[2-[(E,1S)-4-chloro-3-(1-chloroethenyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pent-3-enoxy]prop-2-enyl]-1,3-thiazolidin-3-yl]ethenyl]-N,N-dimethylbenzamide is C=C(CC1SCCN1C(=C)c1cccc(C(=O)N(C)C)c1)O[C@@H](C/C(C(=C)Cl)=C(/C)Cl)c1ccc(OC(F)F)c(OCC2CC2)c1.

What is the InChIKey of 3-[1-[2-[2-[(E,1S)-4-chloro-3-(1-chloroethenyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pent-3-enoxy]prop-2-enyl]-1,3-thiazolidin-3-yl]ethenyl]-N,N-dimethylbenzamide?

The InChIKey is HKHHRLWYKYQVKD-WOVTUFMOSA-N. The full InChI is InChI=1S/C35H40Cl2F2N2O4S/c1-21(16-33-41(14-15-46-33)24(4)26-8-7-9-28(17-26)34(42)40(5)6)44-31(19-29(22(2)36)23(3)37)27-12-13-30(45-35(38)39)32(18-27)43-20-25-10-11-25/h7-9,12-13,17-18,25,31,33,35H,1-2,4,10-11,14-16,19-20H2,3,5-6H3/b29-23+/t31-,33?/m0/s1.

What are the key properties of 3-[1-[2-[2-[(E,1S)-4-chloro-3-(1-chloroethenyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pent-3-enoxy]prop-2-enyl]-1,3-thiazolidin-3-yl]ethenyl]-N,N-dimethylbenzamide?

3-[1-[2-[2-[(E,1S)-4-chloro-3-(1-chloroethenyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pent-3-enoxy]prop-2-enyl]-1,3-thiazolidin-3-yl]ethenyl]-N,N-dimethylbenzamide has a molecular weight of 693.68 g/mol, XLogP of 9.44, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[2-[2-[(E,1S)-4-chloro-3-(1-chloroethenyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pent-3-enoxy]prop-2-enyl]-1,3-thiazolidin-3-yl]ethenyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 122468598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).