[(E,1S)-4-chloro-3-(1-chloroethenyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pent-3-enyl] (2S)-3-(2-cyanophenyl)sulfonyl-1,3-thiazolidine-2-carboxylate

C29H28Cl2F2N2O6S2 — CID 122468544

About [(E,1S)-4-chloro-3-(1-chloroethenyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pent-3-enyl] (2S)-3-(2-cyanophenyl)sulfonyl-1,3-thiazolidine-2-carboxylate

[(E,1S)-4-chloro-3-(1-chloroethenyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pent-3-enyl] (2S)-3-(2-cyanophenyl)sulfonyl-1,3-thiazolidine-2-carboxylate (PubChem CID 122468544) has the molecular formula C29H28Cl2F2N2O6S2 and a molecular weight of 673.59 g/mol. Its IUPAC name is [(E,1S)-4-chloro-3-(1-chloroethenyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pent-3-enyl] (2S)-3-(2-cyanophenyl)sulfonyl-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-(2-cyanophenyl)sulfonyl-1,3-thiazolidine-2-carboxylate
• PubChem CID: 122468544
• Molecular Formula: C29H28Cl2F2N2O6S2
• Molecular Weight: 673.59 g/mol
• Exact Mass: 672.07
• IUPAC Name: [(E,1S)-4-chloro-3-(1-chloroethenyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pent-3-enyl] (2S)-3-(2-cyanophenyl)sulfonyl-1,3-thiazolidine-2-carboxylate
• SMILES: C=C(Cl)/C(C[C@H](OC(=O)[C@@H]1SCCN1S(=O)(=O)c1ccccc1C#N)c1ccc(OC(F)F)c(OCC2CC2)c1)=C(\C)Cl
• InChI: InChI=1S/C29H28Cl2F2N2O6S2/c1-17(30)22(18(2)31)14-24(20-9-10-23(41-29(32)33)25(13-20)39-16-19-7-8-19)40-28(36)27-35(11-12-42-27)43(37,38)26-6-4-3-5-21(26)15-34/h3-6,9-10,13,19,24,27,29H,1,7-8,11-12,14,16H2,2H3/b22-18+/t24-,27-/m0/s1
• InChIKey: WVXFHWZEJFGZCS-MDRIAQBSSA-N
• XLogP: 6.95
• TPSA: 105.93 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.59
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-(2-cyanophenyl)sulfonyl-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-(2-cyanophenyl)sulfonyl-1,3-thiazolidine-2-carboxylate (CID 122468544) is [(E,1S)-4-chloro-3-(1-chloroethenyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pent-3-enyl] (2S)-3-(2-cyanophenyl)sulfonyl-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-(2-cyanophenyl)sulfonyl-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-(2-cyanophenyl)sulfonyl-1,3-thiazolidine-2-carboxylate is C=C(Cl)/C(C[C@H](OC(=O)[C@@H]1SCCN1S(=O)(=O)c1ccccc1C#N)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-(2-cyanophenyl)sulfonyl-1,3-thiazolidine-2-carboxylate?

The InChIKey is WVXFHWZEJFGZCS-MDRIAQBSSA-N. The full InChI is InChI=1S/C29H28Cl2F2N2O6S2/c1-17(30)22(18(2)31)14-24(20-9-10-23(41-29(32)33)25(13-20)39-16-19-7-8-19)40-28(36)27-35(11-12-42-27)43(37,38)26-6-4-3-5-21(26)15-34/h3-6,9-10,13,19,24,27,29H,1,7-8,11-12,14,16H2,2H3/b22-18+/t24-,27-/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-(2-cyanophenyl)sulfonyl-1,3-thiazolidine-2-carboxylate?

[(E,1S)-4-chloro-3-(1-chloroethenyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pent-3-enyl] (2S)-3-(2-cyanophenyl)sulfonyl-1,3-thiazolidine-2-carboxylate has a molecular weight of 673.59 g/mol, XLogP of 6.95, 13 rotatable bonds, 0 hydrogen bond donors, and 8 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-(2-cyanophenyl)sulfonyl-1,3-thiazolidine-2-carboxylate is sourced from PubChem (CID 122468544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).