3-[(5E)-4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propyl acetate

C19H17NO4S2 — CID 87482635

IUPAC3-[(5E)-4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propyl acetate
SMILESCC(=O)OCCCN1C(=O)/C(=C\c2ccc(-c3ccccc3)o2)SC1=S
InChIInChI=1S/C19H17NO4S2/c1-13(21)23-11-5-10-20-18(22)17(26-19(20)25)12-15-8-9-16(24-15)14-6-3-2-4-7-14/h2-4,6-9,12H,5,10-11H2,1H3/b17-12+
InChIKeyJUXAFXSYZIZAOR-SFQUDFHCSA-N
MW387.48 g/mol
LogP4.10
Rot. Bonds6

About 3-[(5E)-4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propyl acetate

3-[(5E)-4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propyl acetate (PubChem CID 87482635) has the molecular formula C19H17NO4S2 and a molecular weight of 387.48 g/mol. Its IUPAC name is 3-[(5E)-4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propyl acetate.

Molecular Properties

Compound Name3-[(5E)-4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propyl acetate
PubChem CID87482635
Molecular FormulaC19H17NO4S2
Molecular Weight387.48 g/mol
Exact Mass387.06
IUPAC Name3-[(5E)-4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propyl acetate
SMILESCC(=O)OCCCN1C(=O)/C(=C\c2ccc(-c3ccccc3)o2)SC1=S
InChIInChI=1S/C19H17NO4S2/c1-13(21)23-11-5-10-20-18(22)17(26-19(20)25)12-15-8-9-16(24-15)14-6-3-2-4-7-14/h2-4,6-9,12H,5,10-11H2,1H3/b17-12+
InChIKeyJUXAFXSYZIZAOR-SFQUDFHCSA-N
XLogP4.10
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(3-hydroxypropyl)-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 75114437
N-[3-[4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propyl]acetamide
CID 91141155
ethyl 2-[(5E)-4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 58643228
butyl 4-[5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
CID 124650608
(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 143248385
ethyl 4-[5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 6128393
4-[5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 3750126
(5Z)-3-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18808189
6-[(5Z)-5-[[5-(3-methylsulfinylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 58644238
4-[5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 11719044
ethyl 4-[5-[(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
CID 1238983
6-[(5Z)-4-oxo-5-[[5-(4-propan-2-ylphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 23474793

Frequently Asked Questions

What is the IUPAC name of 3-[(5E)-4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propyl acetate?
The IUPAC name of 3-[(5E)-4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propyl acetate (CID 87482635) is 3-[(5E)-4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propyl acetate.
What is the SMILES notation for 3-[(5E)-4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propyl acetate?
The canonical SMILES for 3-[(5E)-4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propyl acetate is CC(=O)OCCCN1C(=O)/C(=C\c2ccc(-c3ccccc3)o2)SC1=S.
What is the InChIKey of 3-[(5E)-4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propyl acetate?
The InChIKey is JUXAFXSYZIZAOR-SFQUDFHCSA-N. The full InChI is InChI=1S/C19H17NO4S2/c1-13(21)23-11-5-10-20-18(22)17(26-19(20)25)12-15-8-9-16(24-15)14-6-3-2-4-7-14/h2-4,6-9,12H,5,10-11H2,1H3/b17-12+.
What are the key properties of 3-[(5E)-4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propyl acetate?
3-[(5E)-4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propyl acetate has a molecular weight of 387.48 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5E)-4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propyl acetate is sourced from PubChem (CID 87482635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).