4-[(2S)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide

C26H23ClN2O4S — CID 100577731

IUPAC4-[(2S)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
SMILESO=C(NC[C@H]1COc2ccccc2O1)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H23ClN2O4S/c27-20-11-5-17(6-12-20)14-29-24(30)16-34-26(29)19-9-7-18(8-10-19)25(31)28-13-21-15-32-22-3-1-2-4-23(22)33-21/h1-12,21,26H,13-16H2,(H,28,31)/t21-,26-/m0/s1
InChIKeyRVIFHDFOTGLZIT-LVXARBLLSA-N
MW495.00 g/mol
LogP4.68
Rot. Bonds6

About 4-[(2S)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide

4-[(2S)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide (PubChem CID 100577731) has the molecular formula C26H23ClN2O4S and a molecular weight of 495.00 g/mol. Its IUPAC name is 4-[(2S)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[(2S)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
PubChem CID100577731
Molecular FormulaC26H23ClN2O4S
Molecular Weight495.00 g/mol
Exact Mass494.11
IUPAC Name4-[(2S)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
SMILESO=C(NC[C@H]1COc2ccccc2O1)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H23ClN2O4S/c27-20-11-5-17(6-12-20)14-29-24(30)16-34-26(29)19-9-7-18(8-10-19)25(31)28-13-21-15-32-22-3-1-2-4-23(22)33-21/h1-12,21,26H,13-16H2,(H,28,31)/t21-,26-/m0/s1
InChIKeyRVIFHDFOTGLZIT-LVXARBLLSA-N
XLogP4.68
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.00
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 1071254
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(piperidin-1-ylmethyl)benzamide
CID 40819163
4-[3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-(2-phenylmethoxyethyl)benzamide
CID 133164093
4-[3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-(1-phenylpropyl)benzamide
CID 46771532
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
CID 100575642
(2S)-3-benzyl-2-(4-chlorophenyl)-1,3-thiazolidin-4-one
CID 674166
4-[(2S)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 100566632
3,5-dichloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
CID 716345
4-[(2S)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[(1S)-3-methyl-1-phenylbutyl]benzamide
CID 28575054
4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamothioyl)benzamide
CID 2821754
4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-(2-methylpropyl)benzamide
CID 3139076
4-[3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 133189184

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide?
The IUPAC name of 4-[(2S)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide (CID 100577731) is 4-[(2S)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide.
What is the SMILES notation for 4-[(2S)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide?
The canonical SMILES for 4-[(2S)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide is O=C(NC[C@H]1COc2ccccc2O1)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[(2S)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide?
The InChIKey is RVIFHDFOTGLZIT-LVXARBLLSA-N. The full InChI is InChI=1S/C26H23ClN2O4S/c27-20-11-5-17(6-12-20)14-29-24(30)16-34-26(29)19-9-7-18(8-10-19)25(31)28-13-21-15-32-22-3-1-2-4-23(22)33-21/h1-12,21,26H,13-16H2,(H,28,31)/t21-,26-/m0/s1.
What are the key properties of 4-[(2S)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide?
4-[(2S)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide has a molecular weight of 495.00 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide is sourced from PubChem (CID 100577731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).