(5E)-3-[(2R)-butan-2-yl]-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C15H17NO2S2 — CID 126025118

IUPAC(5E)-3-[(2R)-butan-2-yl]-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC[C@@H](C)N1C(=O)S/C(=C/c2ccc(SC)cc2)C1=O
InChIInChI=1S/C15H17NO2S2/c1-4-10(2)16-14(17)13(20-15(16)18)9-11-5-7-12(19-3)8-6-11/h5-10H,4H2,1-3H3/b13-9+/t10-/m1/s1
InChIKeyXDUSDOVVPLUXFO-QQMDNXKGSA-N
MW307.44 g/mol
LogP4.24
Rot. Bonds4

About (5E)-3-[(2R)-butan-2-yl]-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[(2R)-butan-2-yl]-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126025118) has the molecular formula C15H17NO2S2 and a molecular weight of 307.44 g/mol. Its IUPAC name is (5E)-3-[(2R)-butan-2-yl]-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-[(2R)-butan-2-yl]-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID126025118
Molecular FormulaC15H17NO2S2
Molecular Weight307.44 g/mol
Exact Mass307.07
IUPAC Name(5E)-3-[(2R)-butan-2-yl]-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC[C@@H](C)N1C(=O)S/C(=C/c2ccc(SC)cc2)C1=O
InChIInChI=1S/C15H17NO2S2/c1-4-10(2)16-14(17)13(20-15(16)18)9-11-5-7-12(19-3)8-6-11/h5-10H,4H2,1-3H3/b13-9+/t10-/m1/s1
InChIKeyXDUSDOVVPLUXFO-QQMDNXKGSA-N
XLogP4.24
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (5E)-3-[(2R)-butan-2-yl]-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione with MolForge

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Related Compounds

4-[(E)-[3-[(2R)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 6342625
3-ethyl-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1308336
(5E)-3-[(2S)-butan-2-yl]-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126019966
(5E)-3-[(2S)-butan-2-yl]-5-[(4-methyl-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126027548
3-butan-2-yl-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4003946
(5Z)-3-butyl-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2178471
3-(1-bromopropan-2-yl)-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 163286126
2-[5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 142450734
(5E)-3-[(2S)-butan-2-yl]-5-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126017009
(5Z)-3-(2-aminoethyl)-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2415283
3-butan-2-yl-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 172878684
(5E)-3-(1-aminopropan-2-yl)-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 90235883

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(2R)-butan-2-yl]-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-[(2R)-butan-2-yl]-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 126025118) is (5E)-3-[(2R)-butan-2-yl]-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-[(2R)-butan-2-yl]-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-[(2R)-butan-2-yl]-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione is CC[C@@H](C)N1C(=O)S/C(=C/c2ccc(SC)cc2)C1=O.
What is the InChIKey of (5E)-3-[(2R)-butan-2-yl]-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is XDUSDOVVPLUXFO-QQMDNXKGSA-N. The full InChI is InChI=1S/C15H17NO2S2/c1-4-10(2)16-14(17)13(20-15(16)18)9-11-5-7-12(19-3)8-6-11/h5-10H,4H2,1-3H3/b13-9+/t10-/m1/s1.
What are the key properties of (5E)-3-[(2R)-butan-2-yl]-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-[(2R)-butan-2-yl]-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 307.44 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(2R)-butan-2-yl]-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126025118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).