(2S)-2-(4-nitrophenyl)-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one

C16H13N3O5S — CID 139060052

IUPAC(2S)-2-(4-nitrophenyl)-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one
SMILESO=C1CS[C@@H](c2ccc([N+](=O)[O-])cc2)N1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H13N3O5S/c20-15-10-25-16(12-3-7-14(8-4-12)19(23)24)17(15)9-11-1-5-13(6-2-11)18(21)22/h1-8,16H,9-10H2/t16-/m0/s1
InChIKeyJIPOTGCJSITYHF-INIZCTEOSA-N
MW359.36 g/mol
LogP3.28
Rot. Bonds5

About (2S)-2-(4-nitrophenyl)-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one

(2S)-2-(4-nitrophenyl)-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one (PubChem CID 139060052) has the molecular formula C16H13N3O5S and a molecular weight of 359.36 g/mol. Its IUPAC name is (2S)-2-(4-nitrophenyl)-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2S)-2-(4-nitrophenyl)-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one
PubChem CID139060052
Molecular FormulaC16H13N3O5S
Molecular Weight359.36 g/mol
Exact Mass359.06
IUPAC Name(2S)-2-(4-nitrophenyl)-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one
SMILESO=C1CS[C@@H](c2ccc([N+](=O)[O-])cc2)N1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H13N3O5S/c20-15-10-25-16(12-3-7-14(8-4-12)19(23)24)17(15)9-11-1-5-13(6-2-11)18(21)22/h1-8,16H,9-10H2/t16-/m0/s1
InChIKeyJIPOTGCJSITYHF-INIZCTEOSA-N
XLogP3.28
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-(4-nitrophenyl)-3-(2-phenylethyl)-1,3-thiazolidin-4-one
CID 4219465
4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[(4-nitrophenyl)methylideneamino]benzamide
CID 2857217
3-[3-(4-methylpiperazin-1-yl)propyl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one
CID 3130973
(2S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one
CID 1121586
(2S)-3-benzyl-2-(4-chlorophenyl)-1,3-thiazolidin-4-one
CID 674166
3-(3,5-dichlorophenyl)-2-(4-nitrophenyl)-1,3-thiazolidin-4-one
CID 126476201
4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 124535004
3-[(4-fluorophenyl)methyl]-2-(4-methylsulfanylphenyl)-1,3-thiazolidin-4-one
CID 3669039
(2R)-3-(3-chlorophenyl)-2-(4-nitrophenyl)-1,3-thiazolidin-4-one
CID 765044
3-(3,5-dimethylphenyl)-2-(4-nitrophenyl)-1,3-thiazolidin-4-one
CID 4228855
4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-(2-methyl-3-nitrophenyl)benzamide
CID 126274115
(2S)-2-(4-chlorophenyl)-3-[2-[(2R)-2-(4-chlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]ethyl]-1,3-thiazolidin-4-one
CID 1207971

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-nitrophenyl)-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one?
The IUPAC name of (2S)-2-(4-nitrophenyl)-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one (CID 139060052) is (2S)-2-(4-nitrophenyl)-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2S)-2-(4-nitrophenyl)-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one?
The canonical SMILES for (2S)-2-(4-nitrophenyl)-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one is O=C1CS[C@@H](c2ccc([N+](=O)[O-])cc2)N1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-2-(4-nitrophenyl)-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one?
The InChIKey is JIPOTGCJSITYHF-INIZCTEOSA-N. The full InChI is InChI=1S/C16H13N3O5S/c20-15-10-25-16(12-3-7-14(8-4-12)19(23)24)17(15)9-11-1-5-13(6-2-11)18(21)22/h1-8,16H,9-10H2/t16-/m0/s1.
What are the key properties of (2S)-2-(4-nitrophenyl)-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one?
(2S)-2-(4-nitrophenyl)-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one has a molecular weight of 359.36 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-nitrophenyl)-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 139060052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).