(5E)-3-(3,4-dimethylphenyl)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C21H20INO3S2 — CID 126350622

IUPAC(5E)-3-(3,4-dimethylphenyl)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1c(I)cc(/C=C2/SC(=S)N(c3ccc(C)c(C)c3)C2=O)cc1OC
InChIInChI=1S/C21H20INO3S2/c1-5-26-19-16(22)9-14(10-17(19)25-4)11-18-20(24)23(21(27)28-18)15-7-6-12(2)13(3)8-15/h6-11H,5H2,1-4H3/b18-11+
InChIKeyHWYCLKLLTGVZGK-WOJGMQOQSA-N
MW525.43 g/mol
LogP5.72
Rot. Bonds5

About (5E)-3-(3,4-dimethylphenyl)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(3,4-dimethylphenyl)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126350622) has the molecular formula C21H20INO3S2 and a molecular weight of 525.43 g/mol. Its IUPAC name is (5E)-3-(3,4-dimethylphenyl)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(3,4-dimethylphenyl)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126350622
Molecular FormulaC21H20INO3S2
Molecular Weight525.43 g/mol
Exact Mass524.99
IUPAC Name(5E)-3-(3,4-dimethylphenyl)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1c(I)cc(/C=C2/SC(=S)N(c3ccc(C)c(C)c3)C2=O)cc1OC
InChIInChI=1S/C21H20INO3S2/c1-5-26-19-16(22)9-14(10-17(19)25-4)11-18-20(24)23(21(27)28-18)15-7-6-12(2)13(3)8-15/h6-11H,5H2,1-4H3/b18-11+
InChIKeyHWYCLKLLTGVZGK-WOJGMQOQSA-N
XLogP5.72
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.43
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(5E)-3-(3,4-dimethylphenyl)-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126345871
(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18772533
ethyl 2-[4-[[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 4156258
(5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126350065
(5Z)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126357851
(5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126350763
methyl 2-[2-iodo-6-methoxy-4-[(E)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126339024
(5Z)-3-(3,4-dimethylphenyl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1383634
(5E)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126356315
(5E)-3-(2,4-dimethylphenyl)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126356569
(5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126357247
(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126355629

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(3,4-dimethylphenyl)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-(3,4-dimethylphenyl)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126350622) is (5E)-3-(3,4-dimethylphenyl)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-(3,4-dimethylphenyl)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-(3,4-dimethylphenyl)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1c(I)cc(/C=C2/SC(=S)N(c3ccc(C)c(C)c3)C2=O)cc1OC.
What is the InChIKey of (5E)-3-(3,4-dimethylphenyl)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is HWYCLKLLTGVZGK-WOJGMQOQSA-N. The full InChI is InChI=1S/C21H20INO3S2/c1-5-26-19-16(22)9-14(10-17(19)25-4)11-18-20(24)23(21(27)28-18)15-7-6-12(2)13(3)8-15/h6-11H,5H2,1-4H3/b18-11+.
What are the key properties of (5E)-3-(3,4-dimethylphenyl)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-(3,4-dimethylphenyl)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 525.43 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(3,4-dimethylphenyl)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126350622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).