4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-(2-methyl-3-nitrophenyl)benzamide

C24H21N3O4S — CID 126274115

IUPAC4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-(2-methyl-3-nitrophenyl)benzamide
SMILESCc1c(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C24H21N3O4S/c1-16-20(8-5-9-21(16)27(30)31)25-23(29)18-10-12-19(13-11-18)24-26(22(28)15-32-24)14-17-6-3-2-4-7-17/h2-13,24H,14-15H2,1H3,(H,25,29)/t24-/m0/s1
InChIKeyXCOUHBGGRAGMMM-DEOSSOPVSA-N
MW447.52 g/mol
LogP4.93
Rot. Bonds6

About 4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-(2-methyl-3-nitrophenyl)benzamide

4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-(2-methyl-3-nitrophenyl)benzamide (PubChem CID 126274115) has the molecular formula C24H21N3O4S and a molecular weight of 447.52 g/mol. Its IUPAC name is 4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-(2-methyl-3-nitrophenyl)benzamide.

Molecular Properties

Compound Name4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-(2-methyl-3-nitrophenyl)benzamide
PubChem CID126274115
Molecular FormulaC24H21N3O4S
Molecular Weight447.52 g/mol
Exact Mass447.13
IUPAC Name4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-(2-methyl-3-nitrophenyl)benzamide
SMILESCc1c(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C24H21N3O4S/c1-16-20(8-5-9-21(16)27(30)31)25-23(29)18-10-12-19(13-11-18)24-26(22(28)15-32-24)14-17-6-3-2-4-7-17/h2-13,24H,14-15H2,1H3,(H,25,29)/t24-/m0/s1
InChIKeyXCOUHBGGRAGMMM-DEOSSOPVSA-N
XLogP4.93
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-(2-methylphenyl)benzamide
CID 1245454
4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-(2-ethoxyphenyl)benzamide
CID 3138297
2-[[4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]benzoyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 40736665
4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]benzamide
CID 99946733
methyl 2-methyl-3-[[4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzoyl]amino]benzoate
CID 21372053
4-(azepan-1-ylmethyl)-N-(2-methyl-3-nitrophenyl)benzamide
CID 43924817
4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-cyclopropylbenzamide
CID 1254009
4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-(2-methylpropyl)benzamide
CID 3139076
N-(2,3-dimethylphenyl)-4-[3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-2-yl]benzamide
CID 4033935
4-(aminomethyl)-N-(2-methyl-3-nitrophenyl)benzamide
CID 43708480
4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[(4-nitrophenyl)methylideneamino]benzamide
CID 2857217
4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 1142806

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-(2-methyl-3-nitrophenyl)benzamide?
The IUPAC name of 4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-(2-methyl-3-nitrophenyl)benzamide (CID 126274115) is 4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-(2-methyl-3-nitrophenyl)benzamide.
What is the SMILES notation for 4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-(2-methyl-3-nitrophenyl)benzamide?
The canonical SMILES for 4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-(2-methyl-3-nitrophenyl)benzamide is Cc1c(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)cccc1[N+](=O)[O-].
What is the InChIKey of 4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-(2-methyl-3-nitrophenyl)benzamide?
The InChIKey is XCOUHBGGRAGMMM-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H21N3O4S/c1-16-20(8-5-9-21(16)27(30)31)25-23(29)18-10-12-19(13-11-18)24-26(22(28)15-32-24)14-17-6-3-2-4-7-17/h2-13,24H,14-15H2,1H3,(H,25,29)/t24-/m0/s1.
What are the key properties of 4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-(2-methyl-3-nitrophenyl)benzamide?
4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-(2-methyl-3-nitrophenyl)benzamide has a molecular weight of 447.52 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-(2-methyl-3-nitrophenyl)benzamide is sourced from PubChem (CID 126274115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).