propan-2-yl 2-[(5E)-5-(furan-3-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C13H13NO5S — CID 126100802

IUPACpropan-2-yl 2-[(5E)-5-(furan-3-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCC(C)OC(=O)CN1C(=O)S/C(=C/c2ccoc2)C1=O
InChIInChI=1S/C13H13NO5S/c1-8(2)19-11(15)6-14-12(16)10(20-13(14)17)5-9-3-4-18-7-9/h3-5,7-8H,6H2,1-2H3/b10-5+
InChIKeyFJDHTSHGUINLNT-BJMVGYQFSA-N
MW295.32 g/mol
LogP2.27
Rot. Bonds4

About propan-2-yl 2-[(5E)-5-(furan-3-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

propan-2-yl 2-[(5E)-5-(furan-3-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 126100802) has the molecular formula C13H13NO5S and a molecular weight of 295.32 g/mol. Its IUPAC name is propan-2-yl 2-[(5E)-5-(furan-3-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(5E)-5-(furan-3-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID126100802
Molecular FormulaC13H13NO5S
Molecular Weight295.32 g/mol
Exact Mass295.05
IUPAC Namepropan-2-yl 2-[(5E)-5-(furan-3-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCC(C)OC(=O)CN1C(=O)S/C(=C/c2ccoc2)C1=O
InChIInChI=1S/C13H13NO5S/c1-8(2)19-11(15)6-14-12(16)10(20-13(14)17)5-9-3-4-18-7-9/h3-5,7-8H,6H2,1-2H3/b10-5+
InChIKeyFJDHTSHGUINLNT-BJMVGYQFSA-N
XLogP2.27
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 52.27
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-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642153
propan-2-yl 2-[5-[(3-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 4038084
propan-2-yl 2-[(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 1228022
propan-2-yl 2-[(5E)-5-[(3,5-dichloro-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642140
propan-2-yl 2-[(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642076
propan-2-yl 2-[(5E)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126101691
propan-2-yl 2-[(5E)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124641903
propan-2-yl 2-[(5E)-5-[(3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642179
propan-2-yl 2-[(5E)-2,4-dioxo-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 5455300
propan-2-yl 2-[(5E)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642137
propan-2-yl 2-[(5E)-5-[[3,5-dichloro-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126103781
propan-2-yl 2-[(5E)-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126103210

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(5E)-5-(furan-3-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of propan-2-yl 2-[(5E)-5-(furan-3-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 126100802) is propan-2-yl 2-[(5E)-5-(furan-3-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[(5E)-5-(furan-3-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for propan-2-yl 2-[(5E)-5-(furan-3-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CC(C)OC(=O)CN1C(=O)S/C(=C/c2ccoc2)C1=O.
What is the InChIKey of propan-2-yl 2-[(5E)-5-(furan-3-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is FJDHTSHGUINLNT-BJMVGYQFSA-N. The full InChI is InChI=1S/C13H13NO5S/c1-8(2)19-11(15)6-14-12(16)10(20-13(14)17)5-9-3-4-18-7-9/h3-5,7-8H,6H2,1-2H3/b10-5+.
What are the key properties of propan-2-yl 2-[(5E)-5-(furan-3-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
propan-2-yl 2-[(5E)-5-(furan-3-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 295.32 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(5E)-5-(furan-3-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 126100802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).