(2S)-N-[(1S)-1-(2,6-difluorophenyl)-3-hydroxypropyl]-3-[4-(2-fluorophenyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxamide

C25H23F3N2O4S2 — CID 10128721

About (2S)-N-[(1S)-1-(2,6-difluorophenyl)-3-hydroxypropyl]-3-[4-(2-fluorophenyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxamide

(2S)-N-[(1S)-1-(2,6-difluorophenyl)-3-hydroxypropyl]-3-[4-(2-fluorophenyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxamide (PubChem CID 10128721) has the molecular formula C25H23F3N2O4S2 and a molecular weight of 536.60 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(2,6-difluorophenyl)-3-hydroxypropyl]-3-[4-(2-fluorophenyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-1-(2,6-difluorophenyl)-3-hydroxypropyl]-3-[4-(2-fluorophenyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxamide
• PubChem CID: 10128721
• Molecular Formula: C25H23F3N2O4S2
• Molecular Weight: 536.60 g/mol
• Exact Mass: 536.11
• IUPAC Name: (2S)-N-[(1S)-1-(2,6-difluorophenyl)-3-hydroxypropyl]-3-[4-(2-fluorophenyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxamide
• SMILES: O=C(N[C@@H](CCO)c1c(F)cccc1F)[C@@H]1SCCN1S(=O)(=O)c1ccc(-c2ccccc2F)cc1
• InChI: InChI=1S/C25H23F3N2O4S2/c26-19-5-2-1-4-18(19)16-8-10-17(11-9-16)36(33,34)30-13-15-35-25(30)24(32)29-22(12-14-31)23-20(27)6-3-7-21(23)28/h1-11,22,25,31H,12-15H2,(H,29,32)/t22-,25-/m0/s1
• InChIKey: YUVASQBTMRYWQG-DHLKQENFSA-N
• XLogP: 4.07
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.60
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(2,6-difluorophenyl)-3-hydroxypropyl]-3-[4-(2-fluorophenyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(1S)-1-(2,6-difluorophenyl)-3-hydroxypropyl]-3-[4-(2-fluorophenyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxamide (CID 10128721) is (2S)-N-[(1S)-1-(2,6-difluorophenyl)-3-hydroxypropyl]-3-[4-(2-fluorophenyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(1S)-1-(2,6-difluorophenyl)-3-hydroxypropyl]-3-[4-(2-fluorophenyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(1S)-1-(2,6-difluorophenyl)-3-hydroxypropyl]-3-[4-(2-fluorophenyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxamide is O=C(N[C@@H](CCO)c1c(F)cccc1F)[C@@H]1SCCN1S(=O)(=O)c1ccc(-c2ccccc2F)cc1.

What is the InChIKey of (2S)-N-[(1S)-1-(2,6-difluorophenyl)-3-hydroxypropyl]-3-[4-(2-fluorophenyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxamide?

The InChIKey is YUVASQBTMRYWQG-DHLKQENFSA-N. The full InChI is InChI=1S/C25H23F3N2O4S2/c26-19-5-2-1-4-18(19)16-8-10-17(11-9-16)36(33,34)30-13-15-35-25(30)24(32)29-22(12-14-31)23-20(27)6-3-7-21(23)28/h1-11,22,25,31H,12-15H2,(H,29,32)/t22-,25-/m0/s1.

What are the key properties of (2S)-N-[(1S)-1-(2,6-difluorophenyl)-3-hydroxypropyl]-3-[4-(2-fluorophenyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxamide?

(2S)-N-[(1S)-1-(2,6-difluorophenyl)-3-hydroxypropyl]-3-[4-(2-fluorophenyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxamide has a molecular weight of 536.60 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-1-(2,6-difluorophenyl)-3-hydroxypropyl]-3-[4-(2-fluorophenyl)phenyl]sulfonyl-1,3-thiazolidine-2-carboxamide is sourced from PubChem (CID 10128721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).