(5Z)-3-benzyl-5-[(5-iodofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C15H10INO2S2 — CID 2262136

IUPAC(5Z)-3-benzyl-5-[(5-iodofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2ccc(I)o2)SC(=S)N1Cc1ccccc1
InChIInChI=1S/C15H10INO2S2/c16-13-7-6-11(19-13)8-12-14(18)17(15(20)21-12)9-10-4-2-1-3-5-10/h1-8H,9H2/b12-8-
InChIKeyZCMWHIDGUNYIDU-WQLSENKSSA-N
MW427.29 g/mol
LogP4.29
Rot. Bonds3

About (5Z)-3-benzyl-5-[(5-iodofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-benzyl-5-[(5-iodofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2262136) has the molecular formula C15H10INO2S2 and a molecular weight of 427.29 g/mol. Its IUPAC name is (5Z)-3-benzyl-5-[(5-iodofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-benzyl-5-[(5-iodofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2262136
Molecular FormulaC15H10INO2S2
Molecular Weight427.29 g/mol
Exact Mass426.92
IUPAC Name(5Z)-3-benzyl-5-[(5-iodofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2ccc(I)o2)SC(=S)N1Cc1ccccc1
InChIInChI=1S/C15H10INO2S2/c16-13-7-6-11(19-13)8-12-14(18)17(15(20)21-12)9-10-4-2-1-3-5-10/h1-8H,9H2/b12-8-
InChIKeyZCMWHIDGUNYIDU-WQLSENKSSA-N
XLogP4.29
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.29
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3-benzyl-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1268875
5-[5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoic acid
CID 2287236
3-benzyl-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 1237848
3-benzyl-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4196119
(2Z)-2-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)acetonitrile
CID 121003215
dimethyl 5-[5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzene-1,3-dicarboxylate
CID 4516743
(5E)-5-[(5-methylfuran-2-yl)methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1317953
3-benzyl-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2914071
(5Z)-3-benzyl-5-[[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 92898566
(5Z)-3-benzyl-5-[(4-tert-butylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6376656
ethyl 3-[5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
CID 3390241
butyl 4-[5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
CID 124650608

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-benzyl-5-[(5-iodofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-benzyl-5-[(5-iodofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2262136) is (5Z)-3-benzyl-5-[(5-iodofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-benzyl-5-[(5-iodofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-benzyl-5-[(5-iodofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2ccc(I)o2)SC(=S)N1Cc1ccccc1.
What is the InChIKey of (5Z)-3-benzyl-5-[(5-iodofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is ZCMWHIDGUNYIDU-WQLSENKSSA-N. The full InChI is InChI=1S/C15H10INO2S2/c16-13-7-6-11(19-13)8-12-14(18)17(15(20)21-12)9-10-4-2-1-3-5-10/h1-8H,9H2/b12-8-.
What are the key properties of (5Z)-3-benzyl-5-[(5-iodofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-benzyl-5-[(5-iodofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 427.29 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-benzyl-5-[(5-iodofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2262136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).