N-[4-[(2S)-3-(4-tert-butylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-4-methylbenzamide

C27H28N2O2S — CID 93127579

IUPACN-[4-[(2S)-3-(4-tert-butylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc([C@@H]3SCC(=O)N3c3ccc(C(C)(C)C)cc3)cc2)cc1
InChIInChI=1S/C27H28N2O2S/c1-18-5-7-19(8-6-18)25(31)28-22-13-9-20(10-14-22)26-29(24(30)17-32-26)23-15-11-21(12-16-23)27(2,3)4/h5-16,26H,17H2,1-4H3,(H,28,31)/t26-/m0/s1
InChIKeyCNAGIUBENUWSAT-SANMLTNESA-N
MW444.60 g/mol
LogP6.32
Rot. Bonds4

About N-[4-[(2S)-3-(4-tert-butylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-4-methylbenzamide

N-[4-[(2S)-3-(4-tert-butylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-4-methylbenzamide (PubChem CID 93127579) has the molecular formula C27H28N2O2S and a molecular weight of 444.60 g/mol. Its IUPAC name is N-[4-[(2S)-3-(4-tert-butylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[4-[(2S)-3-(4-tert-butylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-4-methylbenzamide
PubChem CID93127579
Molecular FormulaC27H28N2O2S
Molecular Weight444.60 g/mol
Exact Mass444.19
IUPAC NameN-[4-[(2S)-3-(4-tert-butylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc([C@@H]3SCC(=O)N3c3ccc(C(C)(C)C)cc3)cc2)cc1
InChIInChI=1S/C27H28N2O2S/c1-18-5-7-19(8-6-18)25(31)28-22-13-9-20(10-14-22)26-29(24(30)17-32-26)23-15-11-21(12-16-23)27(2,3)4/h5-16,26H,17H2,1-4H3,(H,28,31)/t26-/m0/s1
InChIKeyCNAGIUBENUWSAT-SANMLTNESA-N
XLogP6.32
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.60
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[3-(4-tert-butylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3,4-dichlorobenzamide
CID 42807473
4-tert-butyl-N-[4-[(2S)-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide
CID 93125663
2,2-dimethyl-N-[4-[3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]propanamide
CID 42805213
4-tert-butyl-N-[4-[(2R)-3-(3-ethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide
CID 93128045
N-[4-[(2S)-3-(4-tert-butylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3-nitrobenzamide
CID 93127576
N-[4-[(2R)-3-(4-tert-butylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3-nitrobenzamide
CID 93127577
N-[3-[(2R)-3-(4-tert-butylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide
CID 93127627
4-tert-butyl-N-[4-[(2S)-4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-yl]phenyl]benzamide
CID 93127309
4-tert-butyl-N-[4-[(2S)-3-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide
CID 93126876
4-bromo-N-[4-[(2S)-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide
CID 93125956
4-tert-butyl-N-[4-[(2R)-4-oxo-3-(2-propylphenyl)-1,3-thiazolidin-2-yl]phenyl]benzamide
CID 93005242
4-methyl-N-[4-[(2S)-4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-yl]phenyl]benzamide
CID 93127278

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-3-(4-tert-butylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-4-methylbenzamide?
The IUPAC name of N-[4-[(2S)-3-(4-tert-butylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-4-methylbenzamide (CID 93127579) is N-[4-[(2S)-3-(4-tert-butylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-4-methylbenzamide.
What is the SMILES notation for N-[4-[(2S)-3-(4-tert-butylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-4-methylbenzamide?
The canonical SMILES for N-[4-[(2S)-3-(4-tert-butylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2ccc([C@@H]3SCC(=O)N3c3ccc(C(C)(C)C)cc3)cc2)cc1.
What is the InChIKey of N-[4-[(2S)-3-(4-tert-butylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-4-methylbenzamide?
The InChIKey is CNAGIUBENUWSAT-SANMLTNESA-N. The full InChI is InChI=1S/C27H28N2O2S/c1-18-5-7-19(8-6-18)25(31)28-22-13-9-20(10-14-22)26-29(24(30)17-32-26)23-15-11-21(12-16-23)27(2,3)4/h5-16,26H,17H2,1-4H3,(H,28,31)/t26-/m0/s1.
What are the key properties of N-[4-[(2S)-3-(4-tert-butylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-4-methylbenzamide?
N-[4-[(2S)-3-(4-tert-butylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-4-methylbenzamide has a molecular weight of 444.60 g/mol, XLogP of 6.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-3-(4-tert-butylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-4-methylbenzamide is sourced from PubChem (CID 93127579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).