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

C16H16N4O3S2 — CID 25171810

IUPAC(5Z)-5-[[1-(2,5-diethoxyphenyl)triazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1ccc(OCC)c(-n2cc(/C=C3\SC(=S)NC3=O)nn2)c1
InChIInChI=1S/C16H16N4O3S2/c1-3-22-11-5-6-13(23-4-2)12(8-11)20-9-10(18-19-20)7-14-15(21)17-16(24)25-14/h5-9H,3-4H2,1-2H3,(H,17,21,24)/b14-7-
InChIKeyUNXQRDYNLIIALK-AUWJEWJLSA-N
MW376.46 g/mol
LogP2.55
Rot. Bonds6

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

(5Z)-5-[[1-(2,5-diethoxyphenyl)triazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 25171810) has the molecular formula C16H16N4O3S2 and a molecular weight of 376.46 g/mol. Its IUPAC name is (5Z)-5-[[1-(2,5-diethoxyphenyl)triazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[1-(2,5-diethoxyphenyl)triazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID25171810
Molecular FormulaC16H16N4O3S2
Molecular Weight376.46 g/mol
Exact Mass376.07
IUPAC Name(5Z)-5-[[1-(2,5-diethoxyphenyl)triazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1ccc(OCC)c(-n2cc(/C=C3\SC(=S)NC3=O)nn2)c1
InChIInChI=1S/C16H16N4O3S2/c1-3-22-11-5-6-13(23-4-2)12(8-11)20-9-10(18-19-20)7-14-15(21)17-16(24)25-14/h5-9H,3-4H2,1-2H3,(H,17,21,24)/b14-7-
InChIKeyUNXQRDYNLIIALK-AUWJEWJLSA-N
XLogP2.55
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2850311
(5Z)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1368101
(5E)-5-[(3-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 19201203
(5E)-5-[(6-ethoxy-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1389402
(5Z)-5-[[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1396050
methyl 1-(2,5-diethoxyphenyl)triazole-4-carboxylate
CID 122241390
1-(2,5-diethoxyphenyl)imidazolidine-2,4-dione
CID 79777449
(5E)-5-[[4-[2-(4-tert-butylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50873193
(5Z)-5-[[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6282205
5-[(4-ethoxyquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 76839177
5-[[3-ethoxy-4-[3-(3-methoxyphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2906828
ethyl 2-[2-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 16634091

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[1-(2,5-diethoxyphenyl)triazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[1-(2,5-diethoxyphenyl)triazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 25171810) is (5Z)-5-[[1-(2,5-diethoxyphenyl)triazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[1-(2,5-diethoxyphenyl)triazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[1-(2,5-diethoxyphenyl)triazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1ccc(OCC)c(-n2cc(/C=C3\SC(=S)NC3=O)nn2)c1.
What is the InChIKey of (5Z)-5-[[1-(2,5-diethoxyphenyl)triazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is UNXQRDYNLIIALK-AUWJEWJLSA-N. The full InChI is InChI=1S/C16H16N4O3S2/c1-3-22-11-5-6-13(23-4-2)12(8-11)20-9-10(18-19-20)7-14-15(21)17-16(24)25-14/h5-9H,3-4H2,1-2H3,(H,17,21,24)/b14-7-.
What are the key properties of (5Z)-5-[[1-(2,5-diethoxyphenyl)triazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[1-(2,5-diethoxyphenyl)triazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 376.46 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[1-(2,5-diethoxyphenyl)triazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 25171810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).