2-methylpropyl 2-[(5Z)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C19H21F2NO6S — CID 126362751

IUPAC2-methylpropyl 2-[(5Z)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCCOc1cc(/C=C2\SC(=O)N(CC(=O)OCC(C)C)C2=O)ccc1OC(F)F
InChIInChI=1S/C19H21F2NO6S/c1-4-26-14-7-12(5-6-13(14)28-18(20)21)8-15-17(24)22(19(25)29-15)9-16(23)27-10-11(2)3/h5-8,11,18H,4,9-10H2,1-3H3/b15-8-
InChIKeyITZYQYQPIWCRTP-NVNXTCNLSA-N
MW429.44 g/mol
LogP3.92
Rot. Bonds9

About 2-methylpropyl 2-[(5Z)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

2-methylpropyl 2-[(5Z)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 126362751) has the molecular formula C19H21F2NO6S and a molecular weight of 429.44 g/mol. Its IUPAC name is 2-methylpropyl 2-[(5Z)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Name2-methylpropyl 2-[(5Z)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID126362751
Molecular FormulaC19H21F2NO6S
Molecular Weight429.44 g/mol
Exact Mass429.11
IUPAC Name2-methylpropyl 2-[(5Z)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCCOc1cc(/C=C2\SC(=O)N(CC(=O)OCC(C)C)C2=O)ccc1OC(F)F
InChIInChI=1S/C19H21F2NO6S/c1-4-26-14-7-12(5-6-13(14)28-18(20)21)8-15-17(24)22(19(25)29-15)9-16(23)27-10-11(2)3/h5-8,11,18H,4,9-10H2,1-3H3/b15-8-
InChIKeyITZYQYQPIWCRTP-NVNXTCNLSA-N
XLogP3.92
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 53.92
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'}

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Related Compounds

[(2R)-butan-2-yl] 2-[(5Z)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126363953
2-methylpropyl 2-[(5Z)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126205731
2-methylpropyl 2-[(5Z)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126222101
2-methylpropyl 2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126201980
[(2R)-butan-2-yl] 2-[(5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126214274
methyl 2-[(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124641175
2-methylpropyl 2-[(5E)-5-[[3-ethoxy-4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126213137
2-[(5E)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 124658689
ethyl 2-[(5E)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124641133
2-[(5Z)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide
CID 126366881
2-methylpropyl 2-[(5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126216540
2-[(5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N,N-diethylacetamide
CID 126220945

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[(5Z)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of 2-methylpropyl 2-[(5Z)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 126362751) is 2-methylpropyl 2-[(5Z)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for 2-methylpropyl 2-[(5Z)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for 2-methylpropyl 2-[(5Z)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CCOc1cc(/C=C2\SC(=O)N(CC(=O)OCC(C)C)C2=O)ccc1OC(F)F.
What is the InChIKey of 2-methylpropyl 2-[(5Z)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is ITZYQYQPIWCRTP-NVNXTCNLSA-N. The full InChI is InChI=1S/C19H21F2NO6S/c1-4-26-14-7-12(5-6-13(14)28-18(20)21)8-15-17(24)22(19(25)29-15)9-16(23)27-10-11(2)3/h5-8,11,18H,4,9-10H2,1-3H3/b15-8-.
What are the key properties of 2-methylpropyl 2-[(5Z)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
2-methylpropyl 2-[(5Z)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 429.44 g/mol, XLogP of 3.92, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[(5Z)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 126362751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).