[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 2-[3-[3-(dimethylcarbamoyl)benzoyl]-1,3-thiazolidin-2-yl]acetate

C33H33Cl2F2N3O6S — CID 71174419

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 2-[3-[3-(dimethylcarbamoyl)benzoyl]-1,3-thiazolidin-2-yl]acetate

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 2-[3-[3-(dimethylcarbamoyl)benzoyl]-1,3-thiazolidin-2-yl]acetate (PubChem CID 71174419) has the molecular formula C33H33Cl2F2N3O6S and a molecular weight of 708.61 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 2-[3-[3-(dimethylcarbamoyl)benzoyl]-1,3-thiazolidin-2-yl]acetate.

Molecular Properties

• Compound Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 2-[3-[3-(dimethylcarbamoyl)benzoyl]-1,3-thiazolidin-2-yl]acetate
• PubChem CID: 71174419
• Molecular Formula: C33H33Cl2F2N3O6S
• Molecular Weight: 708.61 g/mol
• Exact Mass: 707.14
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 2-[3-[3-(dimethylcarbamoyl)benzoyl]-1,3-thiazolidin-2-yl]acetate
• SMILES: CN(C)C(=O)c1cccc(C(=O)N2CCSC2CC(=O)O[C@@H](Cc2c(Cl)cncc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)c1
• InChI: InChI=1S/C33H33Cl2F2N3O6S/c1-39(2)31(42)21-4-3-5-22(12-21)32(43)40-10-11-47-29(40)15-30(41)45-27(14-23-24(34)16-38-17-25(23)35)20-8-9-26(46-33(36)37)28(13-20)44-18-19-6-7-19/h3-5,8-9,12-13,16-17,19,27,29,33H,6-7,10-11,14-15,18H2,1-2H3/t27-,29?/m0/s1
• InChIKey: ITUKDDQDKPQGNJ-BVOOQYFDSA-N
• XLogP: 6.91
• TPSA: 98.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.61
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 2-[3-[3-(dimethylcarbamoyl)benzoyl]-1,3-thiazolidin-2-yl]acetate?

The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 2-[3-[3-(dimethylcarbamoyl)benzoyl]-1,3-thiazolidin-2-yl]acetate (CID 71174419) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 2-[3-[3-(dimethylcarbamoyl)benzoyl]-1,3-thiazolidin-2-yl]acetate.

What is the SMILES notation for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 2-[3-[3-(dimethylcarbamoyl)benzoyl]-1,3-thiazolidin-2-yl]acetate?

The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 2-[3-[3-(dimethylcarbamoyl)benzoyl]-1,3-thiazolidin-2-yl]acetate is CN(C)C(=O)c1cccc(C(=O)N2CCSC2CC(=O)O[C@@H](Cc2c(Cl)cncc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)c1.

What is the InChIKey of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 2-[3-[3-(dimethylcarbamoyl)benzoyl]-1,3-thiazolidin-2-yl]acetate?

The InChIKey is ITUKDDQDKPQGNJ-BVOOQYFDSA-N. The full InChI is InChI=1S/C33H33Cl2F2N3O6S/c1-39(2)31(42)21-4-3-5-22(12-21)32(43)40-10-11-47-29(40)15-30(41)45-27(14-23-24(34)16-38-17-25(23)35)20-8-9-26(46-33(36)37)28(13-20)44-18-19-6-7-19/h3-5,8-9,12-13,16-17,19,27,29,33H,6-7,10-11,14-15,18H2,1-2H3/t27-,29?/m0/s1.

What are the key properties of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 2-[3-[3-(dimethylcarbamoyl)benzoyl]-1,3-thiazolidin-2-yl]acetate?

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 2-[3-[3-(dimethylcarbamoyl)benzoyl]-1,3-thiazolidin-2-yl]acetate has a molecular weight of 708.61 g/mol, XLogP of 6.91, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 2-[3-[3-(dimethylcarbamoyl)benzoyl]-1,3-thiazolidin-2-yl]acetate is sourced from PubChem (CID 71174419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).