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

C16H23NO3S2 — CID 53384265

IUPAC1-[(2R,4R)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-thiazolidin-2-yl]propan-2-one
SMILESCC(=O)C[C@H]1SC[C@@H](C(C)C)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H23NO3S2/c1-11(2)15-10-21-16(9-13(4)18)17(15)22(19,20)14-7-5-12(3)6-8-14/h5-8,11,15-16H,9-10H2,1-4H3/t15-,16+/m0/s1
InChIKeyMWECHBOCCSNGPW-JKSUJKDBSA-N
MW341.50 g/mol
LogP3.06
Rot. Bonds5

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

1-[(2R,4R)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-thiazolidin-2-yl]propan-2-one (PubChem CID 53384265) has the molecular formula C16H23NO3S2 and a molecular weight of 341.50 g/mol. Its IUPAC name is 1-[(2R,4R)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-thiazolidin-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[(2R,4R)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-thiazolidin-2-yl]propan-2-one
PubChem CID53384265
Molecular FormulaC16H23NO3S2
Molecular Weight341.50 g/mol
Exact Mass341.11
IUPAC Name1-[(2R,4R)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-thiazolidin-2-yl]propan-2-one
SMILESCC(=O)C[C@H]1SC[C@@H](C(C)C)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H23NO3S2/c1-11(2)15-10-21-16(9-13(4)18)17(15)22(19,20)14-7-5-12(3)6-8-14/h5-8,11,15-16H,9-10H2,1-4H3/t15-,16+/m0/s1
InChIKeyMWECHBOCCSNGPW-JKSUJKDBSA-N
XLogP3.06
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(2R,4R)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-thiazolidin-2-yl]propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-thiazolidin-2-yl]propan-2-one?
The IUPAC name of 1-[(2R,4R)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-thiazolidin-2-yl]propan-2-one (CID 53384265) is 1-[(2R,4R)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-thiazolidin-2-yl]propan-2-one.
What is the SMILES notation for 1-[(2R,4R)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-thiazolidin-2-yl]propan-2-one?
The canonical SMILES for 1-[(2R,4R)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-thiazolidin-2-yl]propan-2-one is CC(=O)C[C@H]1SC[C@@H](C(C)C)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-[(2R,4R)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-thiazolidin-2-yl]propan-2-one?
The InChIKey is MWECHBOCCSNGPW-JKSUJKDBSA-N. The full InChI is InChI=1S/C16H23NO3S2/c1-11(2)15-10-21-16(9-13(4)18)17(15)22(19,20)14-7-5-12(3)6-8-14/h5-8,11,15-16H,9-10H2,1-4H3/t15-,16+/m0/s1.
What are the key properties of 1-[(2R,4R)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-thiazolidin-2-yl]propan-2-one?
1-[(2R,4R)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-thiazolidin-2-yl]propan-2-one has a molecular weight of 341.50 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4R)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-thiazolidin-2-yl]propan-2-one is sourced from PubChem (CID 53384265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).