[(2R)-butan-2-yl] 2-[(5Z)-5-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C21H21NO5S2 — CID 126208410

IUPAC[(2R)-butan-2-yl] 2-[(5Z)-5-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCC[C@@H](C)OC(=O)CN1C(=O)S/C(=C\c2ccc(Sc3ccc(C)cc3)o2)C1=O
InChIInChI=1S/C21H21NO5S2/c1-4-14(3)26-18(23)12-22-20(24)17(29-21(22)25)11-15-7-10-19(27-15)28-16-8-5-13(2)6-9-16/h5-11,14H,4,12H2,1-3H3/b17-11-/t14-/m1/s1
InChIKeyPUFZFCISLZJKDK-RQNDZEIBSA-N
MW431.54 g/mol
LogP5.12
Rot. Bonds7

About [(2R)-butan-2-yl] 2-[(5Z)-5-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

[(2R)-butan-2-yl] 2-[(5Z)-5-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 126208410) has the molecular formula C21H21NO5S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is [(2R)-butan-2-yl] 2-[(5Z)-5-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Name[(2R)-butan-2-yl] 2-[(5Z)-5-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID126208410
Molecular FormulaC21H21NO5S2
Molecular Weight431.54 g/mol
Exact Mass431.09
IUPAC Name[(2R)-butan-2-yl] 2-[(5Z)-5-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCC[C@@H](C)OC(=O)CN1C(=O)S/C(=C\c2ccc(Sc3ccc(C)cc3)o2)C1=O
InChIInChI=1S/C21H21NO5S2/c1-4-14(3)26-18(23)12-22-20(24)17(29-21(22)25)11-15-7-10-19(27-15)28-16-8-5-13(2)6-9-16/h5-11,14H,4,12H2,1-3H3/b17-11-/t14-/m1/s1
InChIKeyPUFZFCISLZJKDK-RQNDZEIBSA-N
XLogP5.12
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.54
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze [(2R)-butan-2-yl] 2-[(5Z)-5-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[(5Z)-2,4-dioxo-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 2289587
2-[(5Z)-5-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 126354455
(5E)-3-(2-methoxyethyl)-5-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126140538
[(2R)-butan-2-yl] 2-[(5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126205726
[(2R)-butan-2-yl] 2-[(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126220979
[(2S)-butan-2-yl] 2-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126205327
N-(3,5-dimethylphenyl)-2-[(5Z)-5-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126347713
ethyl 5-[5-[(E)-[3-[2-[(2S)-butan-2-yl]oxy-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoate
CID 126220345
N-(4-chlorophenyl)-2-[(5Z)-5-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126169088
2-[(5Z)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 5455483
N-(4-fluorophenyl)-2-[(5Z)-5-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126176122
methyl 5-[[5-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 4253579

Frequently Asked Questions

What is the IUPAC name of [(2R)-butan-2-yl] 2-[(5Z)-5-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of [(2R)-butan-2-yl] 2-[(5Z)-5-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 126208410) is [(2R)-butan-2-yl] 2-[(5Z)-5-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for [(2R)-butan-2-yl] 2-[(5Z)-5-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for [(2R)-butan-2-yl] 2-[(5Z)-5-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C\c2ccc(Sc3ccc(C)cc3)o2)C1=O.
What is the InChIKey of [(2R)-butan-2-yl] 2-[(5Z)-5-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is PUFZFCISLZJKDK-RQNDZEIBSA-N. The full InChI is InChI=1S/C21H21NO5S2/c1-4-14(3)26-18(23)12-22-20(24)17(29-21(22)25)11-15-7-10-19(27-15)28-16-8-5-13(2)6-9-16/h5-11,14H,4,12H2,1-3H3/b17-11-/t14-/m1/s1.
What are the key properties of [(2R)-butan-2-yl] 2-[(5Z)-5-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
[(2R)-butan-2-yl] 2-[(5Z)-5-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 431.54 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-butan-2-yl] 2-[(5Z)-5-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 126208410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).