(5E)-3-(3,4-dimethylphenyl)-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C22H18INO3S2 — CID 126345871

IUPAC(5E)-3-(3,4-dimethylphenyl)-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC#CCOc1c(I)cc(/C=C2/SC(=S)N(c3ccc(C)c(C)c3)C2=O)cc1OC
InChIInChI=1S/C22H18INO3S2/c1-5-8-27-20-17(23)10-15(11-18(20)26-4)12-19-21(25)24(22(28)29-19)16-7-6-13(2)14(3)9-16/h1,6-7,9-12H,8H2,2-4H3/b19-12+
InChIKeyLMQIYHYCWZNIQH-XDHOZWIPSA-N
MW535.43 g/mol
LogP5.33
Rot. Bonds5

About (5E)-3-(3,4-dimethylphenyl)-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(3,4-dimethylphenyl)-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126345871) has the molecular formula C22H18INO3S2 and a molecular weight of 535.43 g/mol. Its IUPAC name is (5E)-3-(3,4-dimethylphenyl)-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(3,4-dimethylphenyl)-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126345871
Molecular FormulaC22H18INO3S2
Molecular Weight535.43 g/mol
Exact Mass534.98
IUPAC Name(5E)-3-(3,4-dimethylphenyl)-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC#CCOc1c(I)cc(/C=C2/SC(=S)N(c3ccc(C)c(C)c3)C2=O)cc1OC
InChIInChI=1S/C22H18INO3S2/c1-5-8-27-20-17(23)10-15(11-18(20)26-4)12-19-21(25)24(22(28)29-19)16-7-6-13(2)14(3)9-16/h1,6-7,9-12H,8H2,2-4H3/b19-12+
InChIKeyLMQIYHYCWZNIQH-XDHOZWIPSA-N
XLogP5.33
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.43
LogP ≤ 55.33
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(5E)-3-(3,4-dimethylphenyl)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126350622
(5E)-3-(4-chlorophenyl)-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126201198
(5E)-5-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126334290
(5E)-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126258400
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
(5E)-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126139986
(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
methyl 2-[4-[(E)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 126354537
(5E)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126356315
(5Z)-3-(3-chlorophenyl)-5-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126349605
(5Z)-3-(4-bromo-3-chlorophenyl)-5-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126203264

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(3,4-dimethylphenyl)-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-(3,4-dimethylphenyl)-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126345871) is (5E)-3-(3,4-dimethylphenyl)-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-(3,4-dimethylphenyl)-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-(3,4-dimethylphenyl)-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is C#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-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is LMQIYHYCWZNIQH-XDHOZWIPSA-N. The full InChI is InChI=1S/C22H18INO3S2/c1-5-8-27-20-17(23)10-15(11-18(20)26-4)12-19-21(25)24(22(28)29-19)16-7-6-13(2)14(3)9-16/h1,6-7,9-12H,8H2,2-4H3/b19-12+.
What are the key properties of (5E)-3-(3,4-dimethylphenyl)-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-(3,4-dimethylphenyl)-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 535.43 g/mol, XLogP of 5.33, 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-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126345871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).