[(2R)-butan-2-yl] 2-[(5Z)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C23H22FNO5S — CID 126205659

IUPAC[(2R)-butan-2-yl] 2-[(5Z)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCC[C@@H](C)OC(=O)CN1C(=O)S/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)C1=O
InChIInChI=1S/C23H22FNO5S/c1-3-15(2)30-21(26)13-25-22(27)20(31-23(25)28)12-16-6-10-19(11-7-16)29-14-17-4-8-18(24)9-5-17/h4-12,15H,3,13-14H2,1-2H3/b20-12-/t15-/m1/s1
InChIKeyDETGXZDYTBCCLK-GEYIUBJWSA-N
MW443.50 g/mol
LogP4.78
Rot. Bonds8

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

[(2R)-butan-2-yl] 2-[(5Z)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 126205659) has the molecular formula C23H22FNO5S and a molecular weight of 443.50 g/mol. Its IUPAC name is [(2R)-butan-2-yl] 2-[(5Z)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Name[(2R)-butan-2-yl] 2-[(5Z)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID126205659
Molecular FormulaC23H22FNO5S
Molecular Weight443.50 g/mol
Exact Mass443.12
IUPAC Name[(2R)-butan-2-yl] 2-[(5Z)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCC[C@@H](C)OC(=O)CN1C(=O)S/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)C1=O
InChIInChI=1S/C23H22FNO5S/c1-3-15(2)30-21(26)13-25-22(27)20(31-23(25)28)12-16-6-10-19(11-7-16)29-14-17-4-8-18(24)9-5-17/h4-12,15H,3,13-14H2,1-2H3/b20-12-/t15-/m1/s1
InChIKeyDETGXZDYTBCCLK-GEYIUBJWSA-N
XLogP4.78
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.78
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'}

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Related Compounds

propan-2-yl 2-[(5E)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124641903
[(2S)-butan-2-yl] 2-[(5Z)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126214611
[(2S)-butan-2-yl] 2-[(5E)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126205207
propan-2-yl 2-[(5E)-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126103210
N-(4-ethoxyphenyl)-2-[(5E)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126106873
ethyl 2-[(5E)-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124640937
[(2R)-butan-2-yl] 2-[(5E)-5-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126219516
(5Z)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126363750
[(2S)-butan-2-yl] 2-[(5E)-5-[(3-bromo-4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126206714
methyl 2-[(5E)-2,4-dioxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 6377667
[(2R)-butan-2-yl] 2-[(5E)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126207720
propan-2-yl 2-[(5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642196

Frequently Asked Questions

What is the IUPAC name of [(2R)-butan-2-yl] 2-[(5Z)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of [(2R)-butan-2-yl] 2-[(5Z)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 126205659) is [(2R)-butan-2-yl] 2-[(5Z)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for [(2R)-butan-2-yl] 2-[(5Z)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for [(2R)-butan-2-yl] 2-[(5Z)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)C1=O.
What is the InChIKey of [(2R)-butan-2-yl] 2-[(5Z)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is DETGXZDYTBCCLK-GEYIUBJWSA-N. The full InChI is InChI=1S/C23H22FNO5S/c1-3-15(2)30-21(26)13-25-22(27)20(31-23(25)28)12-16-6-10-19(11-7-16)29-14-17-4-8-18(24)9-5-17/h4-12,15H,3,13-14H2,1-2H3/b20-12-/t15-/m1/s1.
What are the key properties of [(2R)-butan-2-yl] 2-[(5Z)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
[(2R)-butan-2-yl] 2-[(5Z)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 443.50 g/mol, XLogP of 4.78, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-butan-2-yl] 2-[(5Z)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 126205659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).