5-[(3,4-diethoxyphenyl)methylidene]-3-(3-oxobutan-2-yl)-2-sulfanylidene-1,3-thiazolidin-4-one

C18H21NO4S2 — CID 158946516

IUPAC5-[(3,4-diethoxyphenyl)methylidene]-3-(3-oxobutan-2-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1ccc(C=C2SC(=S)N(C(C)C(C)=O)C2=O)cc1OCC
InChIInChI=1S/C18H21NO4S2/c1-5-22-14-8-7-13(9-15(14)23-6-2)10-16-17(21)19(18(24)25-16)11(3)12(4)20/h7-11H,5-6H2,1-4H3
InChIKeyAYNJFAUKSFUHBX-UHFFFAOYSA-N
MW379.50 g/mol
LogP3.66
Rot. Bonds7

About 5-[(3,4-diethoxyphenyl)methylidene]-3-(3-oxobutan-2-yl)-2-sulfanylidene-1,3-thiazolidin-4-one

5-[(3,4-diethoxyphenyl)methylidene]-3-(3-oxobutan-2-yl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 158946516) has the molecular formula C18H21NO4S2 and a molecular weight of 379.50 g/mol. Its IUPAC name is 5-[(3,4-diethoxyphenyl)methylidene]-3-(3-oxobutan-2-yl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(3,4-diethoxyphenyl)methylidene]-3-(3-oxobutan-2-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID158946516
Molecular FormulaC18H21NO4S2
Molecular Weight379.50 g/mol
Exact Mass379.09
IUPAC Name5-[(3,4-diethoxyphenyl)methylidene]-3-(3-oxobutan-2-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1ccc(C=C2SC(=S)N(C(C)C(C)=O)C2=O)cc1OCC
InChIInChI=1S/C18H21NO4S2/c1-5-22-14-8-7-13(9-15(14)23-6-2)10-16-17(21)19(18(24)25-16)11(3)12(4)20/h7-11H,5-6H2,1-4H3
InChIKeyAYNJFAUKSFUHBX-UHFFFAOYSA-N
XLogP3.66
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze 5-[(3,4-diethoxyphenyl)methylidene]-3-(3-oxobutan-2-yl)-2-sulfanylidene-1,3-thiazolidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate
CID 9153286
methyl (2R)-2-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 1401530
2-[2-ethoxy-4-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 43863271
(2R)-2-[(5E)-5-[[3-ethoxy-4-[(2S)-nonan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 98160227
2-[(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1327381
2-[5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 3537649
2-[5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 2789909
2-[5-[(4-hexoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 2789887
(5Z)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126354435
methyl (2S)-2-[(5Z)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 1210168
methyl (2S)-2-[(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 1210412
methyl (2R)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 1401520

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-diethoxyphenyl)methylidene]-3-(3-oxobutan-2-yl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(3,4-diethoxyphenyl)methylidene]-3-(3-oxobutan-2-yl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 158946516) is 5-[(3,4-diethoxyphenyl)methylidene]-3-(3-oxobutan-2-yl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(3,4-diethoxyphenyl)methylidene]-3-(3-oxobutan-2-yl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(3,4-diethoxyphenyl)methylidene]-3-(3-oxobutan-2-yl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1ccc(C=C2SC(=S)N(C(C)C(C)=O)C2=O)cc1OCC.
What is the InChIKey of 5-[(3,4-diethoxyphenyl)methylidene]-3-(3-oxobutan-2-yl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is AYNJFAUKSFUHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S2/c1-5-22-14-8-7-13(9-15(14)23-6-2)10-16-17(21)19(18(24)25-16)11(3)12(4)20/h7-11H,5-6H2,1-4H3.
What are the key properties of 5-[(3,4-diethoxyphenyl)methylidene]-3-(3-oxobutan-2-yl)-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(3,4-diethoxyphenyl)methylidene]-3-(3-oxobutan-2-yl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 379.50 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-diethoxyphenyl)methylidene]-3-(3-oxobutan-2-yl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 158946516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).