(5E)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C17H11I2NO3S — CID 91690869

IUPAC(5E)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C\c2cc(I)c(OCc3ccccc3)c(I)c2)S1
InChIInChI=1S/C17H11I2NO3S/c18-12-6-11(8-14-16(21)20-17(22)24-14)7-13(19)15(12)23-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,20,21,22)/b14-8+
InChIKeyCQLYKZFLUHMUJQ-RIYZIHGNSA-N
MW563.15 g/mol
LogP4.80
Rot. Bonds4

About (5E)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 91690869) has the molecular formula C17H11I2NO3S and a molecular weight of 563.15 g/mol. Its IUPAC name is (5E)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID91690869
Molecular FormulaC17H11I2NO3S
Molecular Weight563.15 g/mol
Exact Mass562.85
IUPAC Name(5E)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C\c2cc(I)c(OCc3ccccc3)c(I)c2)S1
InChIInChI=1S/C17H11I2NO3S/c18-12-6-11(8-14-16(21)20-17(22)24-14)7-13(19)15(12)23-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,20,21,22)/b14-8+
InChIKeyCQLYKZFLUHMUJQ-RIYZIHGNSA-N
XLogP4.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.15
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 46497690
5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3939140
5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4296487
(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137064619
(5Z)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1232247
(5E)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 126071856
(5Z)-2-(3,5-dimethylphenyl)imino-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135641361
(5Z)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137021167
(5E)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124663783
(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 16634009
(5Z)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126356044
(5Z)-5-[[4-(3-phenylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 46836336

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 91690869) is (5E)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C\c2cc(I)c(OCc3ccccc3)c(I)c2)S1.
What is the InChIKey of (5E)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is CQLYKZFLUHMUJQ-RIYZIHGNSA-N. The full InChI is InChI=1S/C17H11I2NO3S/c18-12-6-11(8-14-16(21)20-17(22)24-14)7-13(19)15(12)23-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,20,21,22)/b14-8+.
What are the key properties of (5E)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 563.15 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 91690869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).