[5-[(Z)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]methyl acetate

C14H15NO4S2 — CID 2404252

IUPAC[5-[(Z)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]methyl acetate
SMILESCC(=O)OCc1ccc(/C=C2\SC(=S)N(C(C)C)C2=O)o1
InChIInChI=1S/C14H15NO4S2/c1-8(2)15-13(17)12(21-14(15)20)6-10-4-5-11(19-10)7-18-9(3)16/h4-6,8H,7H2,1-3H3/b12-6-
InChIKeyBRQWRCCZDGVVCD-SDQBBNPISA-N
MW325.41 g/mol
LogP2.95
Rot. Bonds4

About [5-[(Z)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]methyl acetate

[5-[(Z)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]methyl acetate (PubChem CID 2404252) has the molecular formula C14H15NO4S2 and a molecular weight of 325.41 g/mol. Its IUPAC name is [5-[(Z)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]methyl acetate.

Molecular Properties

Compound Name[5-[(Z)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]methyl acetate
PubChem CID2404252
Molecular FormulaC14H15NO4S2
Molecular Weight325.41 g/mol
Exact Mass325.04
IUPAC Name[5-[(Z)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]methyl acetate
SMILESCC(=O)OCc1ccc(/C=C2\SC(=S)N(C(C)C)C2=O)o1
InChIInChI=1S/C14H15NO4S2/c1-8(2)15-13(17)12(21-14(15)20)6-10-4-5-11(19-10)7-18-9(3)16/h4-6,8H,7H2,1-3H3/b12-6-
InChIKeyBRQWRCCZDGVVCD-SDQBBNPISA-N
XLogP2.95
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[5-[(5-iodofuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 2793383
5-[(4-hydroxyphenyl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1350494
2-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 6264784
5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1237577
5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1236053
2-[5-[(5-bromofuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid
CID 4514861
(2S)-3-hydroxy-2-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 7656494
(5E)-5-benzylidene-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6343966
3-[(5E)-4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propyl acetate
CID 87482635
(2S)-2-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate
CID 7206510
3-ethyl-5-[[5-[(4-methoxyphenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1233743
5-(chloromethyl)furan-2-carbaldehyde;(5-formylfuran-2-yl)methyl acetate
CID 175563077

Frequently Asked Questions

What is the IUPAC name of [5-[(Z)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]methyl acetate?
The IUPAC name of [5-[(Z)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]methyl acetate (CID 2404252) is [5-[(Z)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]methyl acetate.
What is the SMILES notation for [5-[(Z)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]methyl acetate?
The canonical SMILES for [5-[(Z)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]methyl acetate is CC(=O)OCc1ccc(/C=C2\SC(=S)N(C(C)C)C2=O)o1.
What is the InChIKey of [5-[(Z)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]methyl acetate?
The InChIKey is BRQWRCCZDGVVCD-SDQBBNPISA-N. The full InChI is InChI=1S/C14H15NO4S2/c1-8(2)15-13(17)12(21-14(15)20)6-10-4-5-11(19-10)7-18-9(3)16/h4-6,8H,7H2,1-3H3/b12-6-.
What are the key properties of [5-[(Z)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]methyl acetate?
[5-[(Z)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]methyl acetate has a molecular weight of 325.41 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(Z)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]methyl acetate is sourced from PubChem (CID 2404252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).