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

C27H28N2O3S — CID 93127630

IUPACN-[3-[(2S)-3-(4-tert-butylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cccc([C@@H]3SCC(=O)N3c3ccc(C(C)(C)C)cc3)c2)cc1
InChIInChI=1S/C27H28N2O3S/c1-27(2,3)20-10-12-22(13-11-20)29-24(30)17-33-26(29)19-6-5-7-21(16-19)28-25(31)18-8-14-23(32-4)15-9-18/h5-16,26H,17H2,1-4H3,(H,28,31)/t26-/m0/s1
InChIKeyOLZPJCFCXBOAFU-SANMLTNESA-N
MW460.60 g/mol
LogP6.02
Rot. Bonds5

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

N-[3-[(2S)-3-(4-tert-butylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-4-methoxybenzamide (PubChem CID 93127630) has the molecular formula C27H28N2O3S and a molecular weight of 460.60 g/mol. Its IUPAC name is N-[3-[(2S)-3-(4-tert-butylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[3-[(2S)-3-(4-tert-butylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-4-methoxybenzamide
PubChem CID93127630
Molecular FormulaC27H28N2O3S
Molecular Weight460.60 g/mol
Exact Mass460.18
IUPAC NameN-[3-[(2S)-3-(4-tert-butylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cccc([C@@H]3SCC(=O)N3c3ccc(C(C)(C)C)cc3)c2)cc1
InChIInChI=1S/C27H28N2O3S/c1-27(2,3)20-10-12-22(13-11-20)29-24(30)17-33-26(29)19-6-5-7-21(16-19)28-25(31)18-8-14-23(32-4)15-9-18/h5-16,26H,17H2,1-4H3,(H,28,31)/t26-/m0/s1
InChIKeyOLZPJCFCXBOAFU-SANMLTNESA-N
XLogP6.02
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.60
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-N-[3-[(2R)-4-oxo-3-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-yl]phenyl]benzamide
CID 93126951
N-[3-[(2S)-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 93125889
4-chloro-N-[3-[(2R)-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide
CID 93125852
4-methoxy-N-[3-[(2S)-3-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide
CID 93127088
N-[3-[(2R)-3-(4-tert-butylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide
CID 93127627
4-butoxy-N-[3-[(2S)-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide
CID 93125878
4-tert-butyl-N-[3-[3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide
CID 42805286
N-[3-[(2S)-3-(1,3-benzodioxol-5-yl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-4-methoxybenzamide
CID 93127190
N-[3-[3-(2-ethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-4-methoxybenzamide
CID 42806124
N-[3-[(2S)-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-4-methylbenzamide
CID 93125713
4-ethyl-N-[3-[(2S)-3-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide
CID 93127128
4-butoxy-N-[3-[(2S)-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide
CID 93125732

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S)-3-(4-tert-butylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-4-methoxybenzamide?
The IUPAC name of N-[3-[(2S)-3-(4-tert-butylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-4-methoxybenzamide (CID 93127630) is N-[3-[(2S)-3-(4-tert-butylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-4-methoxybenzamide.
What is the SMILES notation for N-[3-[(2S)-3-(4-tert-butylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-4-methoxybenzamide?
The canonical SMILES for N-[3-[(2S)-3-(4-tert-butylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2cccc([C@@H]3SCC(=O)N3c3ccc(C(C)(C)C)cc3)c2)cc1.
What is the InChIKey of N-[3-[(2S)-3-(4-tert-butylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-4-methoxybenzamide?
The InChIKey is OLZPJCFCXBOAFU-SANMLTNESA-N. The full InChI is InChI=1S/C27H28N2O3S/c1-27(2,3)20-10-12-22(13-11-20)29-24(30)17-33-26(29)19-6-5-7-21(16-19)28-25(31)18-8-14-23(32-4)15-9-18/h5-16,26H,17H2,1-4H3,(H,28,31)/t26-/m0/s1.
What are the key properties of N-[3-[(2S)-3-(4-tert-butylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-4-methoxybenzamide?
N-[3-[(2S)-3-(4-tert-butylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-4-methoxybenzamide has a molecular weight of 460.60 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2S)-3-(4-tert-butylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-4-methoxybenzamide is sourced from PubChem (CID 93127630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).