[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(3-cyano-4-fluorophenyl)sulfonyl-1,3-thiazolidine-2-carboxylate

C29H24Cl2F3N3O6S2 — CID 78021482

About [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(3-cyano-4-fluorophenyl)sulfonyl-1,3-thiazolidine-2-carboxylate

[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(3-cyano-4-fluorophenyl)sulfonyl-1,3-thiazolidine-2-carboxylate (PubChem CID 78021482) has the molecular formula C29H24Cl2F3N3O6S2 and a molecular weight of 702.56 g/mol. Its IUPAC name is [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(3-cyano-4-fluorophenyl)sulfonyl-1,3-thiazolidine-2-carboxylate.

Molecular Properties

• Compound Name: [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(3-cyano-4-fluorophenyl)sulfonyl-1,3-thiazolidine-2-carboxylate
• PubChem CID: 78021482
• Molecular Formula: C29H24Cl2F3N3O6S2
• Molecular Weight: 702.56 g/mol
• Exact Mass: 701.04
• IUPAC Name: [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(3-cyano-4-fluorophenyl)sulfonyl-1,3-thiazolidine-2-carboxylate
• SMILES: N#Cc1cc(S(=O)(=O)N2CCSC2C(=O)OC(Cc2c(Cl)cncc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)ccc1F
• InChI: InChI=1S/C29H24Cl2F3N3O6S2/c30-21-13-36-14-22(31)20(21)11-25(17-3-6-24(43-29(33)34)26(10-17)41-15-16-1-2-16)42-28(38)27-37(7-8-44-27)45(39,40)19-4-5-23(32)18(9-19)12-35/h3-6,9-10,13-14,16,25,27,29H,1-2,7-8,11,15H2
• InChIKey: WFNJXDQUUMXKQU-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 118.82 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.56
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(3-cyano-4-fluorophenyl)sulfonyl-1,3-thiazolidine-2-carboxylate?

The IUPAC name of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(3-cyano-4-fluorophenyl)sulfonyl-1,3-thiazolidine-2-carboxylate (CID 78021482) is [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(3-cyano-4-fluorophenyl)sulfonyl-1,3-thiazolidine-2-carboxylate.

What is the SMILES notation for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(3-cyano-4-fluorophenyl)sulfonyl-1,3-thiazolidine-2-carboxylate?

The canonical SMILES for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(3-cyano-4-fluorophenyl)sulfonyl-1,3-thiazolidine-2-carboxylate is N#Cc1cc(S(=O)(=O)N2CCSC2C(=O)OC(Cc2c(Cl)cncc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)ccc1F.

What is the InChIKey of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(3-cyano-4-fluorophenyl)sulfonyl-1,3-thiazolidine-2-carboxylate?

The InChIKey is WFNJXDQUUMXKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl2F3N3O6S2/c30-21-13-36-14-22(31)20(21)11-25(17-3-6-24(43-29(33)34)26(10-17)41-15-16-1-2-16)42-28(38)27-37(7-8-44-27)45(39,40)19-4-5-23(32)18(9-19)12-35/h3-6,9-10,13-14,16,25,27,29H,1-2,7-8,11,15H2.

What are the key properties of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(3-cyano-4-fluorophenyl)sulfonyl-1,3-thiazolidine-2-carboxylate?

[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(3-cyano-4-fluorophenyl)sulfonyl-1,3-thiazolidine-2-carboxylate has a molecular weight of 702.56 g/mol, XLogP of 6.38, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(3-cyano-4-fluorophenyl)sulfonyl-1,3-thiazolidine-2-carboxylate is sourced from PubChem (CID 78021482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).