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

C25H24F2N2O4S2 — CID 10174668

IUPAC(2S)-N-[(1S)-1-(2,6-difluorophenyl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide
SMILESO=C(N[C@@H](CCO)c1c(F)cccc1F)[C@@H]1SCCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H24F2N2O4S2/c26-20-7-4-8-21(27)23(20)22(13-15-30)28-24(31)25-29(14-16-34-25)35(32,33)19-11-9-18(10-12-19)17-5-2-1-3-6-17/h1-12,22,25,30H,13-16H2,(H,28,31)/t22-,25-/m0/s1
InChIKeyLZHDAJKGFYWMNF-DHLKQENFSA-N
MW518.61 g/mol
LogP3.94
Rot. Bonds8

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

(2S)-N-[(1S)-1-(2,6-difluorophenyl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide (PubChem CID 10174668) has the molecular formula C25H24F2N2O4S2 and a molecular weight of 518.61 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(2,6-difluorophenyl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(2,6-difluorophenyl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide
PubChem CID10174668
Molecular FormulaC25H24F2N2O4S2
Molecular Weight518.61 g/mol
Exact Mass518.11
IUPAC Name(2S)-N-[(1S)-1-(2,6-difluorophenyl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide
SMILESO=C(N[C@@H](CCO)c1c(F)cccc1F)[C@@H]1SCCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H24F2N2O4S2/c26-20-7-4-8-21(27)23(20)22(13-15-30)28-24(31)25-29(14-16-34-25)35(32,33)19-11-9-18(10-12-19)17-5-2-1-3-6-17/h1-12,22,25,30H,13-16H2,(H,28,31)/t22-,25-/m0/s1
InChIKeyLZHDAJKGFYWMNF-DHLKQENFSA-N
XLogP3.94
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(2,6-difluorophenyl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-1-(2,6-difluorophenyl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide (CID 10174668) is (2S)-N-[(1S)-1-(2,6-difluorophenyl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-1-(2,6-difluorophenyl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-1-(2,6-difluorophenyl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide is O=C(N[C@@H](CCO)c1c(F)cccc1F)[C@@H]1SCCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (2S)-N-[(1S)-1-(2,6-difluorophenyl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide?
The InChIKey is LZHDAJKGFYWMNF-DHLKQENFSA-N. The full InChI is InChI=1S/C25H24F2N2O4S2/c26-20-7-4-8-21(27)23(20)22(13-15-30)28-24(31)25-29(14-16-34-25)35(32,33)19-11-9-18(10-12-19)17-5-2-1-3-6-17/h1-12,22,25,30H,13-16H2,(H,28,31)/t22-,25-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-(2,6-difluorophenyl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide?
(2S)-N-[(1S)-1-(2,6-difluorophenyl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide has a molecular weight of 518.61 g/mol, XLogP of 3.94, 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-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide is sourced from PubChem (CID 10174668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).