methyl 2-[5-[(5-iodofuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate

C12H10INO4S2 — CID 2793383

IUPACmethyl 2-[5-[(5-iodofuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
SMILESCOC(=O)C(C)N1C(=O)C(=Cc2ccc(I)o2)SC1=S
InChIInChI=1S/C12H10INO4S2/c1-6(11(16)17-2)14-10(15)8(20-12(14)19)5-7-3-4-9(13)18-7/h3-6H,1-2H3
InChIKeyZVJKVHQQSVLNNZ-UHFFFAOYSA-N
MW423.25 g/mol
LogP2.65
Rot. Bonds3

About methyl 2-[5-[(5-iodofuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate

methyl 2-[5-[(5-iodofuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate (PubChem CID 2793383) has the molecular formula C12H10INO4S2 and a molecular weight of 423.25 g/mol. Its IUPAC name is methyl 2-[5-[(5-iodofuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[5-[(5-iodofuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
PubChem CID2793383
Molecular FormulaC12H10INO4S2
Molecular Weight423.25 g/mol
Exact Mass422.91
IUPAC Namemethyl 2-[5-[(5-iodofuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
SMILESCOC(=O)C(C)N1C(=O)C(=Cc2ccc(I)o2)SC1=S
InChIInChI=1S/C12H10INO4S2/c1-6(11(16)17-2)14-10(15)8(20-12(14)19)5-7-3-4-9(13)18-7/h3-6H,1-2H3
InChIKeyZVJKVHQQSVLNNZ-UHFFFAOYSA-N
XLogP2.65
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.25
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 3770940
2-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 6264784
4-[[3-(1-methoxy-1-oxopropan-2-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 3599137
methyl 2-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 6536291
methyl (2R)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 1401520
methyl 2-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 4168683
methyl 2-[(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 6516537
[5-[(Z)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]methyl acetate
CID 2404252
methyl (2R)-2-[(5E)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 7322278
methyl 2-[5-[(5-bromo-2-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 2793386
methyl (2R)-2-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 1401530
methyl (2S)-2-[(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126109386

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(5-iodofuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
The IUPAC name of methyl 2-[5-[(5-iodofuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate (CID 2793383) is methyl 2-[5-[(5-iodofuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate.
What is the SMILES notation for methyl 2-[5-[(5-iodofuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
The canonical SMILES for methyl 2-[5-[(5-iodofuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate is COC(=O)C(C)N1C(=O)C(=Cc2ccc(I)o2)SC1=S.
What is the InChIKey of methyl 2-[5-[(5-iodofuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
The InChIKey is ZVJKVHQQSVLNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10INO4S2/c1-6(11(16)17-2)14-10(15)8(20-12(14)19)5-7-3-4-9(13)18-7/h3-6H,1-2H3.
What are the key properties of methyl 2-[5-[(5-iodofuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
methyl 2-[5-[(5-iodofuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 423.25 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(5-iodofuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 2793383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).