[(2S)-butan-2-yl] 2-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C20H18FNO5S — CID 126205327

IUPAC[(2S)-butan-2-yl] 2-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCC[C@H](C)OC(=O)CN1C(=O)S/C(=C\c2ccc(-c3ccc(F)cc3)o2)C1=O
InChIInChI=1S/C20H18FNO5S/c1-3-12(2)26-18(23)11-22-19(24)17(28-20(22)25)10-15-8-9-16(27-15)13-4-6-14(21)7-5-13/h4-10,12H,3,11H2,1-2H3/b17-10-/t12-/m0/s1
InChIKeyBBWLTCAICAWADC-NJPLLEPOSA-N
MW403.43 g/mol
LogP4.46
Rot. Bonds6

About [(2S)-butan-2-yl] 2-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

[(2S)-butan-2-yl] 2-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 126205327) has the molecular formula C20H18FNO5S and a molecular weight of 403.43 g/mol. Its IUPAC name is [(2S)-butan-2-yl] 2-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Name[(2S)-butan-2-yl] 2-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID126205327
Molecular FormulaC20H18FNO5S
Molecular Weight403.43 g/mol
Exact Mass403.09
IUPAC Name[(2S)-butan-2-yl] 2-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCC[C@H](C)OC(=O)CN1C(=O)S/C(=C\c2ccc(-c3ccc(F)cc3)o2)C1=O
InChIInChI=1S/C20H18FNO5S/c1-3-12(2)26-18(23)11-22-19(24)17(28-20(22)25)10-15-8-9-16(27-15)13-4-6-14(21)7-5-13/h4-10,12H,3,11H2,1-2H3/b17-10-/t12-/m0/s1
InChIKeyBBWLTCAICAWADC-NJPLLEPOSA-N
XLogP4.46
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S)-butan-2-yl] 2-[(5Z)-5-[[5-(4-fluorophenyl)furan-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

[(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
4-[5-[(Z)-[3-[2-[(2R)-butan-2-yl]oxy-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid
CID 126220095
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
[(2R)-butan-2-yl] 2-[(5E)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126219998
propan-2-yl 2-[(5E)-2,4-dioxo-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 5455300
[(2S)-butan-2-yl] 2-[(5E)-2,4-dioxo-5-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]acetate
CID 126208829
[(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
[(2R)-butan-2-yl] 2-[(5E)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126218070
methyl 2-[5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 75337201
propan-2-yl 2-[5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 1228017
[(2R)-butan-2-yl] 2-[(5Z)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126205659

Frequently Asked Questions

What is the IUPAC name of [(2S)-butan-2-yl] 2-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of [(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) is [(2S)-butan-2-yl] 2-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for [(2S)-butan-2-yl] 2-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for [(2S)-butan-2-yl] 2-[(5Z)-5-[[5-(4-fluorophenyl)furan-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(-c3ccc(F)cc3)o2)C1=O.
What is the InChIKey of [(2S)-butan-2-yl] 2-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is BBWLTCAICAWADC-NJPLLEPOSA-N. The full InChI is InChI=1S/C20H18FNO5S/c1-3-12(2)26-18(23)11-22-19(24)17(28-20(22)25)10-15-8-9-16(27-15)13-4-6-14(21)7-5-13/h4-10,12H,3,11H2,1-2H3/b17-10-/t12-/m0/s1.
What are the key properties of [(2S)-butan-2-yl] 2-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
[(2S)-butan-2-yl] 2-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 403.43 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-butan-2-yl] 2-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 126205327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).