1-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-phenyl-1,3-thiazolidin-2-yl]propan-2-one

C19H21NO3S2 — CID 53384266

IUPAC1-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-phenyl-1,3-thiazolidin-2-yl]propan-2-one
SMILESCC(=O)C[C@@H]1SC[C@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H21NO3S2/c1-14-8-10-17(11-9-14)25(22,23)20-18(16-6-4-3-5-7-16)13-24-19(20)12-15(2)21/h3-11,18-19H,12-13H2,1-2H3/t18-,19+/m1/s1
InChIKeyUAXFRAISEAGWJK-MOPGFXCFSA-N
MW375.52 g/mol
LogP3.78
Rot. Bonds5

About 1-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-phenyl-1,3-thiazolidin-2-yl]propan-2-one

1-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-phenyl-1,3-thiazolidin-2-yl]propan-2-one (PubChem CID 53384266) has the molecular formula C19H21NO3S2 and a molecular weight of 375.52 g/mol. Its IUPAC name is 1-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-phenyl-1,3-thiazolidin-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-phenyl-1,3-thiazolidin-2-yl]propan-2-one
PubChem CID53384266
Molecular FormulaC19H21NO3S2
Molecular Weight375.52 g/mol
Exact Mass375.10
IUPAC Name1-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-phenyl-1,3-thiazolidin-2-yl]propan-2-one
SMILESCC(=O)C[C@@H]1SC[C@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H21NO3S2/c1-14-8-10-17(11-9-14)25(22,23)20-18(16-6-4-3-5-7-16)13-24-19(20)12-15(2)21/h3-11,18-19H,12-13H2,1-2H3/t18-,19+/m1/s1
InChIKeyUAXFRAISEAGWJK-MOPGFXCFSA-N
XLogP3.78
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-phenyl-1,3-thiazolidin-2-yl]propan-2-one?
The IUPAC name of 1-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-phenyl-1,3-thiazolidin-2-yl]propan-2-one (CID 53384266) is 1-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-phenyl-1,3-thiazolidin-2-yl]propan-2-one.
What is the SMILES notation for 1-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-phenyl-1,3-thiazolidin-2-yl]propan-2-one?
The canonical SMILES for 1-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-phenyl-1,3-thiazolidin-2-yl]propan-2-one is CC(=O)C[C@@H]1SC[C@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-phenyl-1,3-thiazolidin-2-yl]propan-2-one?
The InChIKey is UAXFRAISEAGWJK-MOPGFXCFSA-N. The full InChI is InChI=1S/C19H21NO3S2/c1-14-8-10-17(11-9-14)25(22,23)20-18(16-6-4-3-5-7-16)13-24-19(20)12-15(2)21/h3-11,18-19H,12-13H2,1-2H3/t18-,19+/m1/s1.
What are the key properties of 1-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-phenyl-1,3-thiazolidin-2-yl]propan-2-one?
1-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-phenyl-1,3-thiazolidin-2-yl]propan-2-one has a molecular weight of 375.52 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-phenyl-1,3-thiazolidin-2-yl]propan-2-one is sourced from PubChem (CID 53384266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).