tert-butyl (2S)-2-[[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]-hydroxymethyl]-1,3-thiazolidine-3-carboxylate

C27H32Cl2F2N2O6S — CID 144638697

About tert-butyl (2S)-2-[[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]-hydroxymethyl]-1,3-thiazolidine-3-carboxylate

tert-butyl (2S)-2-[[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]-hydroxymethyl]-1,3-thiazolidine-3-carboxylate (PubChem CID 144638697) has the molecular formula C27H32Cl2F2N2O6S and a molecular weight of 621.53 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]-hydroxymethyl]-1,3-thiazolidine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]-hydroxymethyl]-1,3-thiazolidine-3-carboxylate
• PubChem CID: 144638697
• Molecular Formula: C27H32Cl2F2N2O6S
• Molecular Weight: 621.53 g/mol
• Exact Mass: 620.13
• IUPAC Name: tert-butyl (2S)-2-[[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]-hydroxymethyl]-1,3-thiazolidine-3-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCS[C@H]1C(O)O[C@@H](Cc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1
• InChI: InChI=1S/C27H32Cl2F2N2O6S/c1-27(2,3)39-26(35)33-8-9-40-23(33)24(34)37-21(11-17-18(28)12-32-13-19(17)29)16-6-7-20(38-25(30)31)22(10-16)36-14-15-4-5-15/h6-7,10,12-13,15,21,23-25,34H,4-5,8-9,11,14H2,1-3H3/t21-,23-,24?/m0/s1
• InChIKey: FWNIFTKDYJKSLY-GXBCDIMNSA-N
• XLogP: 6.71
• TPSA: 90.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.53
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]-hydroxymethyl]-1,3-thiazolidine-3-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]-hydroxymethyl]-1,3-thiazolidine-3-carboxylate (CID 144638697) is tert-butyl (2S)-2-[[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]-hydroxymethyl]-1,3-thiazolidine-3-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]-hydroxymethyl]-1,3-thiazolidine-3-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]-hydroxymethyl]-1,3-thiazolidine-3-carboxylate is CC(C)(C)OC(=O)N1CCS[C@H]1C(O)O[C@@H](Cc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1.

What is the InChIKey of tert-butyl (2S)-2-[[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]-hydroxymethyl]-1,3-thiazolidine-3-carboxylate?

The InChIKey is FWNIFTKDYJKSLY-GXBCDIMNSA-N. The full InChI is InChI=1S/C27H32Cl2F2N2O6S/c1-27(2,3)39-26(35)33-8-9-40-23(33)24(34)37-21(11-17-18(28)12-32-13-19(17)29)16-6-7-20(38-25(30)31)22(10-16)36-14-15-4-5-15/h6-7,10,12-13,15,21,23-25,34H,4-5,8-9,11,14H2,1-3H3/t21-,23-,24?/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]-hydroxymethyl]-1,3-thiazolidine-3-carboxylate?

tert-butyl (2S)-2-[[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]-hydroxymethyl]-1,3-thiazolidine-3-carboxylate has a molecular weight of 621.53 g/mol, XLogP of 6.71, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]-hydroxymethyl]-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 144638697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).