3-[[(2R)-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]carbonyl-1,3-thiazolidin-3-yl]sulfonyl]benzoic acid

C29H26Cl2F2N2O8S2 — CID 123629286

About 3-[[(2R)-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]carbonyl-1,3-thiazolidin-3-yl]sulfonyl]benzoic acid

3-[[(2R)-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]carbonyl-1,3-thiazolidin-3-yl]sulfonyl]benzoic acid (PubChem CID 123629286) has the molecular formula C29H26Cl2F2N2O8S2 and a molecular weight of 703.57 g/mol. Its IUPAC name is 3-[[(2R)-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]carbonyl-1,3-thiazolidin-3-yl]sulfonyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[(2R)-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]carbonyl-1,3-thiazolidin-3-yl]sulfonyl]benzoic acid
• PubChem CID: 123629286
• Molecular Formula: C29H26Cl2F2N2O8S2
• Molecular Weight: 703.57 g/mol
• Exact Mass: 702.05
• IUPAC Name: 3-[[(2R)-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]carbonyl-1,3-thiazolidin-3-yl]sulfonyl]benzoic acid
• SMILES: O=C(O)c1cccc(S(=O)(=O)N2CCS[C@@H]2C(=O)O[C@@H](Cc2c(Cl)cncc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)c1
• InChI: InChI=1S/C29H26Cl2F2N2O8S2/c30-21-13-34-14-22(31)20(21)12-24(17-6-7-23(43-29(32)33)25(11-17)41-15-16-4-5-16)42-28(38)26-35(8-9-44-26)45(39,40)19-3-1-2-18(10-19)27(36)37/h1-3,6-7,10-11,13-14,16,24,26,29H,4-5,8-9,12,15H2,(H,36,37)/t24-,26+/m0/s1
• InChIKey: MCEZVAMUSLLMPH-AZGAKELHSA-N
• XLogP: 6.07
• TPSA: 132.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.57
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]carbonyl-1,3-thiazolidin-3-yl]sulfonyl]benzoic acid?

The IUPAC name of 3-[[(2R)-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]carbonyl-1,3-thiazolidin-3-yl]sulfonyl]benzoic acid (CID 123629286) is 3-[[(2R)-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]carbonyl-1,3-thiazolidin-3-yl]sulfonyl]benzoic acid.

What is the SMILES notation for 3-[[(2R)-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]carbonyl-1,3-thiazolidin-3-yl]sulfonyl]benzoic acid?

The canonical SMILES for 3-[[(2R)-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]carbonyl-1,3-thiazolidin-3-yl]sulfonyl]benzoic acid is O=C(O)c1cccc(S(=O)(=O)N2CCS[C@@H]2C(=O)O[C@@H](Cc2c(Cl)cncc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)c1.

What is the InChIKey of 3-[[(2R)-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]carbonyl-1,3-thiazolidin-3-yl]sulfonyl]benzoic acid?

The InChIKey is MCEZVAMUSLLMPH-AZGAKELHSA-N. The full InChI is InChI=1S/C29H26Cl2F2N2O8S2/c30-21-13-34-14-22(31)20(21)12-24(17-6-7-23(43-29(32)33)25(11-17)41-15-16-4-5-16)42-28(38)26-35(8-9-44-26)45(39,40)19-3-1-2-18(10-19)27(36)37/h1-3,6-7,10-11,13-14,16,24,26,29H,4-5,8-9,12,15H2,(H,36,37)/t24-,26+/m0/s1.

What are the key properties of 3-[[(2R)-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]carbonyl-1,3-thiazolidin-3-yl]sulfonyl]benzoic acid?

3-[[(2R)-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]carbonyl-1,3-thiazolidin-3-yl]sulfonyl]benzoic acid has a molecular weight of 703.57 g/mol, XLogP of 6.07, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R)-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]carbonyl-1,3-thiazolidin-3-yl]sulfonyl]benzoic acid is sourced from PubChem (CID 123629286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).