2-[(5Z)-5-[(3-iodophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid

C19H14INO3S2 — CID 53348087

IUPAC2-[(5Z)-5-[(3-iodophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)N1C(=O)/C(=C/c2cccc(I)c2)SC1=S
InChIInChI=1S/C19H14INO3S2/c20-14-8-4-7-13(9-14)11-16-17(22)21(19(25)26-16)15(18(23)24)10-12-5-2-1-3-6-12/h1-9,11,15H,10H2,(H,23,24)/b16-11-
InChIKeyLVIHGYFBERQRGK-WJDWOHSUSA-N
MW495.36 g/mol
LogP4.19
Rot. Bonds5

About 2-[(5Z)-5-[(3-iodophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid

2-[(5Z)-5-[(3-iodophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid (PubChem CID 53348087) has the molecular formula C19H14INO3S2 and a molecular weight of 495.36 g/mol. Its IUPAC name is 2-[(5Z)-5-[(3-iodophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(5Z)-5-[(3-iodophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
PubChem CID53348087
Molecular FormulaC19H14INO3S2
Molecular Weight495.36 g/mol
Exact Mass494.95
IUPAC Name2-[(5Z)-5-[(3-iodophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)N1C(=O)/C(=C/c2cccc(I)c2)SC1=S
InChIInChI=1S/C19H14INO3S2/c20-14-8-4-7-13(9-14)11-16-17(22)21(19(25)26-16)15(18(23)24)10-12-5-2-1-3-6-12/h1-9,11,15H,10H2,(H,23,24)/b16-11-
InChIKeyLVIHGYFBERQRGK-WJDWOHSUSA-N
XLogP4.19
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.36
LogP ≤ 54.19
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[(3-iodophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid?
The IUPAC name of 2-[(5Z)-5-[(3-iodophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid (CID 53348087) is 2-[(5Z)-5-[(3-iodophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(5Z)-5-[(3-iodophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid?
The canonical SMILES for 2-[(5Z)-5-[(3-iodophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)N1C(=O)/C(=C/c2cccc(I)c2)SC1=S.
What is the InChIKey of 2-[(5Z)-5-[(3-iodophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid?
The InChIKey is LVIHGYFBERQRGK-WJDWOHSUSA-N. The full InChI is InChI=1S/C19H14INO3S2/c20-14-8-4-7-13(9-14)11-16-17(22)21(19(25)26-16)15(18(23)24)10-12-5-2-1-3-6-12/h1-9,11,15H,10H2,(H,23,24)/b16-11-.
What are the key properties of 2-[(5Z)-5-[(3-iodophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid?
2-[(5Z)-5-[(3-iodophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid has a molecular weight of 495.36 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[(3-iodophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 53348087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).