(5Z)-3-(3,4-dimethylphenyl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C20H19NO3S2 — CID 1383634

IUPAC(5Z)-3-(3,4-dimethylphenyl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=C2\SC(=S)N(c3ccc(C)c(C)c3)C2=O)ccc1O
InChIInChI=1S/C20H19NO3S2/c1-4-24-17-10-14(6-8-16(17)22)11-18-19(23)21(20(25)26-18)15-7-5-12(2)13(3)9-15/h5-11,22H,4H2,1-3H3/b18-11-
InChIKeyOPIZDXCWDFDWKJ-WQRHYEAKSA-N
MW385.51 g/mol
LogP4.81
Rot. Bonds4

About (5Z)-3-(3,4-dimethylphenyl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(3,4-dimethylphenyl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1383634) has the molecular formula C20H19NO3S2 and a molecular weight of 385.51 g/mol. Its IUPAC name is (5Z)-3-(3,4-dimethylphenyl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(3,4-dimethylphenyl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1383634
Molecular FormulaC20H19NO3S2
Molecular Weight385.51 g/mol
Exact Mass385.08
IUPAC Name(5Z)-3-(3,4-dimethylphenyl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=C2\SC(=S)N(c3ccc(C)c(C)c3)C2=O)ccc1O
InChIInChI=1S/C20H19NO3S2/c1-4-24-17-10-14(6-8-16(17)22)11-18-19(23)21(20(25)26-18)15-7-5-12(2)13(3)9-15/h5-11,22H,4H2,1-3H3/b18-11-
InChIKeyOPIZDXCWDFDWKJ-WQRHYEAKSA-N
XLogP4.81
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3865637
5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2770030
(5E)-3-(3-chloro-4-methoxyphenyl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2719520
(5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-naphthalen-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1387485
(5Z)-3-(3-chlorophenyl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1352227
3-(2,5-dimethylphenyl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4515129
3-(4-acetylphenyl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4515126
(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1420288
(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(6-fluoro-3-pyridinyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 58237963
3-[4-(diethylamino)phenyl]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1414413
(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2719658
3-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 1418727

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(3,4-dimethylphenyl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-(3,4-dimethylphenyl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1383634) is (5Z)-3-(3,4-dimethylphenyl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-(3,4-dimethylphenyl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-(3,4-dimethylphenyl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cc(/C=C2\SC(=S)N(c3ccc(C)c(C)c3)C2=O)ccc1O.
What is the InChIKey of (5Z)-3-(3,4-dimethylphenyl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is OPIZDXCWDFDWKJ-WQRHYEAKSA-N. The full InChI is InChI=1S/C20H19NO3S2/c1-4-24-17-10-14(6-8-16(17)22)11-18-19(23)21(20(25)26-18)15-7-5-12(2)13(3)9-15/h5-11,22H,4H2,1-3H3/b18-11-.
What are the key properties of (5Z)-3-(3,4-dimethylphenyl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-(3,4-dimethylphenyl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 385.51 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(3,4-dimethylphenyl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1383634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).