(5E)-3-[(2S)-butan-2-yl]-5-[(4-methyl-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione

C15H16N2O4S — CID 126027548

IUPAC(5E)-3-[(2S)-butan-2-yl]-5-[(4-methyl-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC[C@H](C)N1C(=O)S/C(=C/c2ccc(C)c([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C15H16N2O4S/c1-4-10(3)16-14(18)13(22-15(16)19)8-11-6-5-9(2)12(7-11)17(20)21/h5-8,10H,4H2,1-3H3/b13-8+/t10-/m0/s1
InChIKeyWHFQAPYNIOIPIC-XNFYSYIQSA-N
MW320.37 g/mol
LogP3.74
Rot. Bonds4

About (5E)-3-[(2S)-butan-2-yl]-5-[(4-methyl-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[(2S)-butan-2-yl]-5-[(4-methyl-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126027548) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is (5E)-3-[(2S)-butan-2-yl]-5-[(4-methyl-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-[(2S)-butan-2-yl]-5-[(4-methyl-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID126027548
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC Name(5E)-3-[(2S)-butan-2-yl]-5-[(4-methyl-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC[C@H](C)N1C(=O)S/C(=C/c2ccc(C)c([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C15H16N2O4S/c1-4-10(3)16-14(18)13(22-15(16)19)8-11-6-5-9(2)12(7-11)17(20)21/h5-8,10H,4H2,1-3H3/b13-8+/t10-/m0/s1
InChIKeyWHFQAPYNIOIPIC-XNFYSYIQSA-N
XLogP3.74
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5E)-3-[(2R)-butan-2-yl]-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126027731
(5E)-3-[(2R)-butan-2-yl]-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126023765
(5E)-5-[(4-methyl-3-nitrophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 126051842
(5Z)-3-methyl-5-[(4-methyl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1312914
3-butan-2-yl-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4003946
(5E)-3-[(2R)-butan-2-yl]-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126025118
4-[(E)-[3-[(2R)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 6342625
(5E)-3-[(2S)-butan-2-yl]-5-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126017009
(2R)-2-[(5E)-5-[(4-methyl-3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid
CID 9337744
methyl (2R)-2-[(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126105544
ethyl 2-[5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 2925422
5-[(4-methyl-3-nitrophenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2914061

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(2S)-butan-2-yl]-5-[(4-methyl-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-[(2S)-butan-2-yl]-5-[(4-methyl-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 126027548) is (5E)-3-[(2S)-butan-2-yl]-5-[(4-methyl-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-[(2S)-butan-2-yl]-5-[(4-methyl-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-[(2S)-butan-2-yl]-5-[(4-methyl-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione is CC[C@H](C)N1C(=O)S/C(=C/c2ccc(C)c([N+](=O)[O-])c2)C1=O.
What is the InChIKey of (5E)-3-[(2S)-butan-2-yl]-5-[(4-methyl-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is WHFQAPYNIOIPIC-XNFYSYIQSA-N. The full InChI is InChI=1S/C15H16N2O4S/c1-4-10(3)16-14(18)13(22-15(16)19)8-11-6-5-9(2)12(7-11)17(20)21/h5-8,10H,4H2,1-3H3/b13-8+/t10-/m0/s1.
What are the key properties of (5E)-3-[(2S)-butan-2-yl]-5-[(4-methyl-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-[(2S)-butan-2-yl]-5-[(4-methyl-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 320.37 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(2S)-butan-2-yl]-5-[(4-methyl-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126027548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).